GROMACS 2025.2 release notes¶
This version was released on May 12th, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2025.1 version, to fix known issues. It also incorporates all fixes made in version 2024.5 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly¶
Fix assertion failure with CUDA and HIP builds with empty domains¶
mdrun could exit with an assertion failure when a domain contained zero atoms.
Fix mdrun crashes with position restraints + flat-bottomed position restraints + p-coupling with COM refcoord-scaling + OpenMP¶
This combination can lead to (too) high position restraint forces when OpenMP threads run slightly out of sync. Simulations will have very likely crashed due to too high forces, unless they are very short.
Fixes for gmx tools¶
Fix parsing of pdb files with multiple cyclic and acyclic chains¶
pdb2gmx computed incorrect coordinate distances when checking for cyclicity of the second and later chains in the pdb input file.
Fix out-of-boundary read in gmx sorient¶
The outermost (maximum radius) bin in the histograms created for the -o and -no output files from this tool added a value which was read from unallocated memory. Only values in this bin were affected.
Fixes that affect portability¶
Fixed cross-test for Windows on Linux with Wine¶
Cross-testing of GROMACS 2025.1 for Windows on Linux with Wine, by setting the
CMAKE_CROSSCOMPILING_EMULATOR variable to wine or wine64, could fail
due to our tests using CMake generator expressions and ignoring the variable
setting. The tests are now executed using the emulator set in the variable.
Miscellaneous¶
Intel Xe2/Battlemage documentation¶
Expanded the documentation and rephrased a misleading error message.