- #!/bin/bash
- #SBATCH --mem-per-cpu=2000 --time=1:0:0 -c1 --ntasks=1 --gpus-per-node=1 -A def-svassili
-
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2021.4
- gmx mdrun -s topol.tpr -cpi state.cpi
- #!/bin/bash
- #SBATCH --mem-per-cpu=2000 --time=1:0:0 -c1 --ntasks=1 --gpus-per-node=1 -A def-svassili
-
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2021.4
- gmx mdrun -s topol.tpr -cpi state.cpi
-
- grep Brand md.log
- grep -A1 "Number of GPUs detected:" md.log | tail -n1
- grep "The number of OpenMP threads" md.log
- grep Performance: md.log