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.