job.amber.slurm
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			#!/bin/bash
			#SBATCH -J amber
			#SBATCH --mem=32000
			#SBATCH --nodes=1
			#SBATCH --cpus-per-task=1
			#SBATCH --ntasks-per-core=1
			#SBATCH --partition=gpu
			#SBATCH --qos=gpu
			#SBATCH --gres=gpu:1
			#SBATCH --time=0:05:00
			module load amber/14/intel-14.0.1_cuda
			export SLURM_TMPDIR=/tmp/${SLURM_JOBID}.slurm
			export WORKDIR=$PWD
			mkdir $SLURM_TMPDIR
			rsync -a . $SLURM_TMPDIR/
			cd $SLURM_TMPDIR
			pmemd.cuda_SPFP -O -i md.in -o md.out -p AAAT.top -c AAAT_ini.rst -r AAAT.1.rst -x AAAT.1.trj -e AAAT.1.ene
			rsync -a . $WORKDIR/
			cd $WORKDIR
			rm -rf $SLURM_TMPDIR

scitas-examples/amber/job.amber.slurm40f4c0b671dcspack