GROMACS 2022+CP2K with GPU

GROMACS version: GROMACS 2022
GROMACS modification: Yes/No (CP2K)

Hi dear users and developers,

I would like to know if GROMACS 2022 coupled with CP2K could be compiled and executed using GPU’s (NVIDIA).
Many thanks in advance!



Hi Martin,

Yes it could be compiled with CUDA support, however not all devices are supported for now by CP2K. Check CP2K installation guide:
Also you could check which parts of CP2K for now are ported into CUDA:
Performance of the QM/MM in any case would be limited by the performance of CP2K. As you see GEEP electrostatics (which is used in QM/MM) is not yet supporting CUDA, so probably you would not gain much from using GPUs, but still you could try.

Thank you very much for your answer!