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#
The Verlet buffer estimate could be wrong with initial coordinates out of the box#
Due to incorrect periodic boundary treatment in the density estimate for the Verlet buffer calcalution, the Verlet buffer could be off when many atoms were outside the rectangular unit cell. In nearly all cases this would lead to a slightly too large buffer and almost never to a too short buffer.
With energy minimization, dispersion correction energies were double counted#
The only affected the reported energies, as dispersion correction does not affect the forces on the atoms.
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.
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.
Fixes for gmx tools#
Fix grompp crash with atoms far out of the box#
The Verlet buffer tolerance code did not put atoms correctly in the box, which could lead to illegal memory access in grompp
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.
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.
Miscellaneous#
Fix crashes with GPU direct communication for some atypical run configurations#
When GPU direct communication was used in combination with atypical run conditions (e.g. many thread-MPI tasks on each GPU), crashes could occur when the tasks became very out of sync. This has now been made more robust.