GROMACS 2025.3 release notes¶
This version was released on TODO, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2025.2 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¶
AWH for free-energy lambda coordinate was not active¶
When using AWH for a free-energy lambda coordinate (and no other dimension), the lambda state would remain at the initial state and all resulting free energies would be zero. Affected versions: 2024.4, 2024.5, 2025.0, 2025.1 and 2025.2.
AWH bias sharing caused error without separate PME ranks¶
Using AWH in conjuction with bias sharing between several simulations caused mdrun to segfault if more than one rank per simulation was used but no separate PME ranks were present. This could not produce incorrect results. Affected versions: 2024.5, 2025.0, 2025.1 and 2025.2.
Fixes for gmx tools¶
Fixes that affect portability¶
Fix build with ROCm 7 and newer¶
Building and linking GROMACS would fail due to changes in the linking behaviour of the main HIP library.
Miscellaneous¶
mdrun reported double the number of domain decompositions when using GPUs¶
When using GPUs, the cycle count table at the end of the log file reported a number of calls for Domain decomp. that was too high by a factor of one plus the number of dimensions that were decomposed. The times and cycle counts were correct.
Support added for compilation with NVIDIA CUDA 13 toolkit¶
Addition of a compilation option necessary to avoid CUDA build failures when using the NVCC compiler from version 13 of the CUDA toolkit.
Avoid installing 3rd party header files¶
Fixed a regression where GROMACS installed muParser headers, causing conflicts with the separate muParser package if installed.