"Cannot run short-nonbonded interactions on a GPU because no GPU is detected" error

GROMACS version:2021.2
GROMACS modification: Yes
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I followed the tutorial and got error when running gmx_mpi mdrun -deffnm md_0_1 -nb gpu

The error said cannot run short-nonbonded interactions on a GPU because no GPU is detected.


However, gmx_mpi --version says GPU support: CUDA.

Output of nvidia-smi says it detects GPU:


Also, when I run gmx_mpi mdrun -deffnm npt for standardization, it detected GPU.


I fixed the gmxManageNvccConfig.cmake in gromacs-2021.2\cmake following this instruction because without it I failed to build gromacs.

Any idea why this error occurs?

gromacs-2021.* cannot be compiled when I do not edit gmxManageNvccConfig.cmake so I started to build Gromacs-2020.6.
Configuration was ran by latest Cmake3.21.1, so should I downgrade it? Which version of CMake should I use?

While the GROMACS build does support CUDA, at the bottom of the version output you can see “CUDA runtime: N/A” which indicates that there is no compatible runtime detected. The reason for this is that your CUDA driver is too old for the the CUDA 11.2 runtime your are using. Upgrade your driver to as sufficiently new one, that should resolve the issues you observe.

Thank you for the suggestion. As you said exactly, the NVIDIA Graphic driver was outdated for 11.2, and upgrading it to the latest version solved the issue.