PLUMED compatibility with GPU resident mode


Does anybody know whether PLUMED is compatible with the GROMACS GPU-resident mode?

A user just asked about GROMACS GPU-resident mode with PLUMED and showed some data which may suggest that there may be an incompatibility:

If this is true, users may run into serious silent issues if e.g. the frequency of PLUMED sometimes overlaps with a GROMACS-native operation that downloads/re-uploads GPU state (like COMM removal), but sometimes it does not.


I think it’s highly unlikely that PLUMED is compatible with GPU-resident mode. A modification in GROMACS is needed to tell that the coordinates are always required on the CPU.

That sounds very problematic. If that is verified, I suggest warning users on the forum or even in the release notes of an upcoming release.

PLUMED added a warning: gromacs 2022.4 patch updated · plumed/plumed2@20f8be2 · GitHub