GROMACS 2024.5 release notes#
This version was released on January 24th, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2024.4 version, to fix known issues. It also incorporates all fixes made in version 2023.5 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly#
Fix crashes with AWH and multi-sim bias sharing#
gmx mdrun multi-sim AWH with bias sharing might have crashed with
either 1 PP rank and 1 PME rank, or multiple PP ranks.
Fix issue with fully frozen atoms in T-coupling groups with non-frozen atoms#
gmx grompp would, incorrectly, subtract 3 degrees of freedom for each
fully frozen atom that was part of a temperature coupling group that also
contained non-frozen atoms. This led to too high temperatures being reported
and too low real temperatures when temperature coupling is used. Note that
you can not detect the latter issue by looking at the temperature in the
output, as this would match the temperature of the bath.
Fix crash with modular simulator, md integrator, DD and constraints#
The combination of modular simulator, md integrator, domain decomposition and constraints caused illegal memory access and could crash before step 0.
Fixes for gmx tools#
Handle trajectory reading error in gmx tcaf#
gmx tcaf now fails with informative error message when failing to read a trajectory.
Fixes that affect portability#
Fix linking error on Windows with Intel oneAPI#
Fix LINK : fatal error LNK1181: cannot open input file ‘m.lib’
error encountered when using icx compiler on Windows by using
dynamically-detected name for the m library.
Work around the interal compiler error in Visual Studio 2022#
Visual Studio 2022 will fail when compiling calc_verletbuf.cpp.
This is a bug in the compiler, but we introduce a workaround for it.