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Column
width900px
Code Block
languagebash
themeEmacs
titleListing 2. A sample batch script to submit a GROMACS job to GPU.
#!/bin/bash

#SBATCH --nodes=1
#SBATCH --gres=gpu:1
#SBATCH --time=02:00:00
#SBATCH --partition=gpu
#SBATCH --account=[your-project]-gpu



module load gromacs-amd-gfx90a/2023

srun gmx_mpi mdrun -nb gpu -bonded gpu -ntomp 8 -s benchMEM.tpr

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