- #SBATCH --ntasks=1 --gres=gpu:v100:1 --mem-per-cpu=2000
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs/2021.2
- gmx_mpi mdrun -s next.tpr -cpi state.cpi
- #SBATCH --ntasks=1 --gres=gpu:v100:1 --mem-per-cpu=2000
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 gromacs/2021.2
- gmx_mpi mdrun -s next.tpr -cpi state.cpi