GROMACS 2022+CP2K with GPU

User discussions
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1

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!

Best,

Martín

2

Hi Martin,

Yes it could be compiled with CUDA support, however not all devices are supported for now by CP2K. Check CP2K installation guide: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
Also you could check which parts of CP2K for now are ported into CUDA:
https://www.cp2k.org/gpu
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.

3

Thank you very much for your answer!