Frequently Asked Question

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --cpus-per-task=20
#SBATCH --partition=lusitania
#SBATCH --job-name=JOB-NAME

#Nombre del fichero de entrada
input=Reactivos1-2b

echo "name of the input file without the .com extention:"
echo ${input}.com

#Carga de modulos necesarios
module load intel16

#División del directorio actual entre los 6 OST.
lfs setstripe -c 6 .  

echo "create scratch space for the job:"
export GAUSS_SCRDIR=/scratch/${USER}/${SLURM_JOB_ID}

tempdir=${GAUSS_SCRDIR}
mkdir -p ${tempdir}
echo ${tempdir}

echo "copy input and checkpoint file to scratch directory"
cp ${SLURM_SUBMIT_DIR}/${input}.com ${tempdir}

if [ -f "${SLURM_SUBMIT_DIR}/${input}.chk" ]; then
cp ${SLURM_SUBMIT_DIR}/${input}.chk ${tempdir}
fi

echo "run the code:"
echo "cd ${tempdir}"
echo "time g16 ${input}.com"

cd ${tempdir}

#Lanzamos el comando de Gaussian
g16 ${input}.com ${input}.log

echo "copy output and checkpoint file back"
cp ${input}.chk ${SLURM_SUBMIT_DIR}
cp ${input}.log ${SLURM_SUBMIT_DIR}
cp ${input}.wfn ${SLURM_SUBMIT_DIR}

echo "remove the scratch directory after the job is done"
cd ${SLURM_SUBMIT_DIR}

rm -rf /scratch/${USER}/${SLURM_JOB_ID}

exit 0