GROMACS 2025.5 release notes¶
This version was released on August 31st, 2026. These release notes document the changes that have taken place in GROMACS since the previous 2025.4 version, to fix known issues. It also incorporates all fixes made in version 2024.6 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly¶
Fixed missing non-bonded interactions with direct halo communication¶
When using the experimental direct halo communication feature combined with 8-wide SIMD non-bonded kernels and OpenMP threading, non-bonded interactions could be missing.
Prevent incorrect energy accumulation with GMX_ENABLE_NBNXM_CPU_VECTORIZATION¶
When building with the experimental -DGMX_ENABLE_NBNXM_CPU_VECTORIZATION=on
flag for RISC-V vector unit and using multiple energy groups, the reported short-range
non-bonded energy could have been incorrect.
Fixed pressure drift with virtual sites and OpenMP threading¶
When virtual sites were used with more than one OpenMP thread per rank, an accumulation buffer for the virial was not always cleared. This could cause the pressure to drift while other thermodynamic quantities looked normal. This issue has only been observed while other thermodynamic quantities looked normal. This issue only occured with more than 200000 atoms per domain, i.e. MPI rank.
Fixes for gmx tools¶
Fixes that affect portability¶
Fixed compilation of tests on FreeBSD¶
If incompatible versions of GoogleTest and GoogleMock can be found in system include directories, the build process could in some cases use their headers and later fail during linking. This release includes a workaround that ensures that GROMACS-supplied versions of those libraries are always picked up before the system versions.