Created
September 1, 2017 23:16
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#!/bin/bash | |
#SBATCH --job-name=seg/{wd} | |
#SBATCH --output=stdout.%j | |
#SBATCH --error=stderr.%j | |
#SBATCH --time=12:00:00 | |
#SBATCH --ntasks=1 | |
#SBATCH --cpus-per-task=1 | |
#SBATCH --mem-per-cpu=2048 | |
#SBATCH --gres gpu:1 | |
##SBATCH --gres-flags=enforce-binding | |
##SBATCH --constraint=gpu_shared | |
#SBATCH --mail-type=FAIL | |
#SBATCH --mail-user=xxx@stanford.edu | |
#SBATCH --no-requeue | |
cd $SLURM_SUBMIT_DIR | |
sbatch --dependency=afterok:$SLURM_JOB_ID submit.sbatch | |
pmemd.cuda \ | |
-i mdin.production \ | |
-p prmtop \ | |
-c restrt.in \ | |
-suffix $SLURM_JOB_ID | |
ec="$?" | |
if [ $ec -eq 0 ] | |
then | |
cp restrt.$SLURM_JOB_ID restrt.in \ | |
&& python trjtime.py mdcrd.$SLURM_JOB_ID | |
else | |
mkdir -p fail.$SLURM_JOB_ID && mv *.$SLURM_JOB_ID fail.$SLURM_JOB_ID/ | |
exit $ec | |
fi |
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