GROMACS 2023.5 release notes#

This version was released on TODO, 2024. These release notes document the changes that have taken place in GROMACS since the previous 2023.4 version, to fix known issues. It also incorporates all fixes made in version 2022.6 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly#

Correct forces with virtual_sites1#

Virtual sites with a single constructing atom did not have their force distributed to the constructing atom. This likely did not cause silent errors, as this completely defeats the purpose of such virtual sites.

Issue 4978

Avoid rounding errors with Parrinello-Rahman coupling of triclinic boxes#

With triclinic boxes and isotropic or diagonal Parrinello-Rahman pressure coupling, the off-diagonal scaling matrix arguments could be non-zero. This was harmless, apart from causing an assertion failure when update was executed on a GPU.

Issue 4974

Fixes for gmx tools#

Fix LJ combination rules mixup in nonbonded-benchmark tool#

The gmx nonbonded-benchmark tool would use geometric LH combination rules instead of Lortenz-Berthelot and Lortenz-Berthelot instead of no combination rules.

Issue 4963

Fixes that affect portability#

Use RDTIME instead of RDCYCLE on RISC-V#

Starting with Linux 6.6, the rdcycle instruction cannot be called from userland for security reasons, making GROMACS fail with SIGILL. Now it is replaced with rdtime.

Issue 4967