- #!/bin/bash
- #SBATCH --mem-per-cpu=4000 --time=10:0:0 -c1 --ntasks=128 --nodes=2 -A def-svassili
-
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2021.4
- srun gmx_mpi mdrun -s topol.tpr -cpi state.cpi
- #!/bin/bash
- #SBATCH --mem-per-cpu=4000 --time=10:0:0 -c1 --ntasks=128 --nodes=2 -A def-svassili
-
- export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
- module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 gromacs/2021.4
- srun gmx_mpi mdrun -s topol.tpr -cpi state.cpi
-
- grep Brand md.log
- grep "The number of OpenMP threads" md.log
- grep "MPI pro" md.log
- echo ntasks=$SLURM_TASKS_PER_NODE
- grep Performance: md.log