GROMACS 2022.6 release notes#
This version was released on TODO, 2023. These release notes document the changes that have taken place in GROMACS since the previous 2022.5 version, to fix known issues. It also incorporates all fixes made in version 2021.7 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly#
Fix CUDA PME spread in multi-GPU runs (with >=3 GPUs)#
Due to incorrect indexing of the second grid, spread could give incorrect
with when separate PME ranks are used and pipelining is enabled.
Runs with >=3 GPUs with direct GPU communication enabled
(GMX_ENABLE_DIRECT_GPU_COMM env. var.) are affected.
Fix missing synchronization in GPU PME pipelining#
A missing synchronization could have caused incorrect long-range PME electrostatics forces/energies to be produced when GPU PME pipelining was used.
Only runs with >=3 GPUs and with direct GPU communication enabled
(GMX_ENABLE_DIRECT_GPU_COMM env. var.) are affected.