GPU problems with gromacs 2023

User discussions
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1

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:

cmake … -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs_2023.2/ -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=CUDA -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda

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!!!

2

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.

-DGMX_MPI=ON

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