Diffusion SCITAS examples on how to run on the clusters (master) Browse

scitas-examples/gromacs/job.gromacs.slurm
40f4c0b671dcmaster

job.gromacs.slurm
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			#!/bin/bash
			#SBATCH -J Gromacs
			#SBATCH -N 1
			#SBATCH --cpus-per-task=1
			#SBATCH --ntasks-per-core=1
			#SBATCH --partition=gpu
			#SBATCH --qos=gpu
			#SBATCH --gres=gpu:1
			#SBATCH --mem 32000
			#SBATCH --time 0:05:00
			module load gromacs/5.0.5/gcc-4.4.7_cuda
			srun mdrun_mpi