GPU problems with gromacs 2023

GROMACS version: 2023.2 / 2023.3
GROMACS modification: No

Hi, im having issues on using the GPU for running simulations with GROMACS 2023.2. whenever i try to use the ¨mdrun" command, the following error appears:

Program: gmx mdrun, version 2023.2
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 91)
Function: freeDeviceBuffer<float>(float*)::<lambda()>**

Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue):
invalid argument.

the GPU used on the computer was an NVIDIA GeForce RTX 4070 Ti.

the gromacs was installed using the following cmake command:


for the 2023.2 version, all the regression tests passed.

please somebody help me, me and my research group are trying to fix this error for months without sucess!!!

Perhaps you should include CUDA aware OpenMPI in build?
I’m not an expert at all, however according to manual, it’s a crucial step.


Remember also that for CUDA aware OpenMPI you need GDRCopy and CUDA aware UCX.