Translations:GROMACS/64/fr

{{File

 |name=gromacs_job_restart.sh
 |lang="sh"
 |contents=

1. !/bin/bash
2. SBATCH --nodes=1 # number of Nodes
3. SBATCH --tasks-per-node=32 # number of MPI processes per node
4. SBATCH --mem-per-cpu=4000 # memory limit per CPU (megabytes)
5. SBATCH --time=24:00:00 # time limit (D-HH:MM:ss)

module purge module load StdEnv/2023 gcc/12.3 openmpi/4.1.5 gromacs/2024.4 export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"

Message Passing Interface