Gmx_mpi mdrun cuda error #700

Hi there all,

I have installed GROMACS 2023 with CUDA 12.1 on Centos 7.9 HPC system.

There is Nvidia Corporation GV100GL [Tesla V100 PCIe 32GB] GPU card.

When I try to call these steps below, I get error about CUDA:

$ gmx_mpi grompp -f nvt.mdp -c em.gro -r em.gro -p -o nvt.tpr

$ gmx_mpi mdrun -deffnm nvt

Error message is below:

Program: gmx mdrun, version 2023
Source file: src/gromacs/gpu_utils/cudautils.cuh (line 190)

Fatal error:
Unexpected cudaStreamQuery failure. CUDA error #700 (cudaErrorIllegalAddress):
an illegal memory access was encountered.

For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage documentation

Could you please help about this error?


Kind regards,


The error 700 means a GPU kernel launched by GROMACS did something illegal.

You may not find many GROMACS experts on this forum. You may get better help on a GROMACS forum.

Thank you Robert.