Primary informations
Username: perrinlo
Cluster: Yggdrasil
Hello,
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.
#!/bin/bash
#SBATCH --job-name="pore_16-"
#SBATCH --mail-type=ALL
#SBATCH --mail-user=louis.perrin@unige.ch
#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
export OMP_NUM_THREADS=8
srun gmx_mpi mdrun -v -deffnm step7_production -pin on -nb gpu -cpi step7_production.cpt
Best,
Louis
admin edit: job id 30122433