GROMACS 2024.4 release notes#
This version was released on TODO, 2024. These release notes document the changes that have taken place in GROMACS since the previous 2024.3 version, to fix known issues. It also incorporates all fixes made in version 2023.6 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly#
Fix Colvars output files always written to the working directory.#
Colvars output files are now written in the same folder as edr file.
Fixes for gmx tools#
Fix dump crash with Colvars values#
Fix gmx dump crash when trying to output the binary Colvars state file.
Fixes that affect portability#
Miscellaneous#
Fix various crashes when GMX_USE_COLVARS=NONE#
Colvars MDModule did not defined the Colvars custom mdp variables when the Colvars library was not compiled, preventing tools read correctly a tpr file generated with a GROMACS-Colvars version. Prevent also the creation of a tpr file if Colvars module is activated whereas GROMACS was not compiled with Colvars. Proper exit if a Colvars simulation is launched whereas GROMACS was not compiled with Colvars.
Fix reading cgroups in some kubernetes containers#
Modern versions of kubernetes/docker do not appear to mount /etc/mtab in the containers, and if we did not find cgroups we would not detect CPU limits set through cgroups. Fixed by reading /proc/mounts instead. This will only influence performance when running in (some) containers.