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job.gromacs.slurm
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Created: Wed, Sep 25, 05:54

job.gromacs.slurm
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	#!/bin/bash -l
	#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

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