GROMACS doesn't detect GPUs

Primary informations

Username: perrinlo
Cluster: Yggdrasil

I have been running a few MD simulations using GROMACS for the past few days and got an error today: Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected. Hereunder is the batch file I used to run my job, which worked over the past few weeks but stopped working today. The command is supposed to run an MD simulation of a protein-membrane system and has been running without issue until today.

#SBATCH --job-name="pore_16-"
#SBATCH --mail-type=ALL
#SBATCH --time=12:00:00
#SBATCH --ntasks-per-core=1
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=1
#SBATCH --partition=shared-gpu
#SBATCH --gpus=1
module load GCC/11.3.0
module load OpenMPI/4.1.4
module load GROMACS/2023.1-CUDA-11.7.0

srun gmx_mpi mdrun -v -deffnm step7_production -pin on -nb gpu -cpi step7_production.cpt


admin edit: job id 30122433

@Maurice.Karrenbrock you had the same issue. You were using your own Gromacs version right?

@Jingze.Duan Related too? GROMACS efficiency is low on Baobab

Hi, for those who have the issue with Gromacs and GPUs. Can you let us know if it was maybe related to this issue? No GPU is detected on yggdrasil - #2 by Yann.Sagon . In summary, were you using gpu008.yggdrasil?