Mdrun/plumed with -update gpu in gmx 2025?

User discussions
1

GROMACS version: 2025.x
GROMACS modification: No

Dear all,

Somebody has shared with me the 2025 release candidate notes, which mention that Plumed can now be used natively. I was wondering if it will be possible to run mdrun/plumed calculations with -update gpu in 2025?

Thanks

2

Yes, the 2025 version of GROMACS will feature the possibility to use Plumed natively, with a limited feature set. You should be able to run mdun calculations with the -update gpu option, so that the update and constraints are done on the GPU. However, for use with Plumed, the data will still have to be copied the CPU, because the internal API that the Plumed interface uses does not support GPU-resident updates (yet). This means that you should still expect a significant drop in performance compared to GPU-resident simulations that do not use Plumed. Hopefully, this might be improved in future versions, though.