Translations:GROMACS/32/fr

Tâches GPU

Le script suivant exécute mdrun sur quatre fils OpenMP et un GPU.

{{File

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

1. !/bin/bash
2. SBATCH --gres=gpu:p100:1 # request 1 GPU as "generic resource"
3. SBATCH --cpus-per-task=4 # number of OpenMP threads per MPI process
4. SBATCH --mem-per-cpu=1000 # memory limit per CPU core (megabytes)
5. SBATCH --time=0:30:00 # time limit (D-HH:MM:ss)

module purge module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023.2 export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"

Message Passing Interface