job.amber.slurm
No OneTemporary
Actions

Subscribers

None

File Metadata

	#!/bin/bash -l
	#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