#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -t 24:00:00
#SBATCH -N 1
#SBATCH --cpus-per-task=1     ## number of OMP threads per MPI task = 1 for VASP
#SBATCH --ntasks-per-core=1   ## no hyperthreading
#SBATCH --ntasks-per-node=72  ## number of MPI processes = number of cores in VASP
#SBATCH --mem=200G

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK  ## must be 1 for VASP to accept user-provided NCORE

export JOBDIR=~/vasp/$SLURM_JOB_NAME
export RUNDIR=/ptmp/$SLURM_JOB_USER/$SLURM_JOB_ID

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_PARTITION' $SLURM_JOB_PARTITION
echo 'OMP_NUM_THREADS' $OMP_NUM_THREADS
echo 'CPUS_PER_TASK' $SLURM_CPUS_PER_TASK
echo 'NTASKS_PER_CORE' $SLURM_NTASKS_PER_CORE
echo 'NTASKS_PER_NODE' $SLURM_NTASKS_PER_NODE
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
echo 'MEM_PER_NODE' $SLURM_MEM_PER_NODE
echo 'MEM_PER_CPU' $SLURM_MEM_PER_CPU
echo 'JOBDIR' $JOBDIR
echo 'RUNDIR' $RUNDIR
hostname
date

module purge
module load vasp/6.4.2

mkdir -p $RUNDIR
cp $JOBDIR/* $RUNDIR/
cd $RUNDIR

srun vasp_std

cp -r $RUNDIR/* $JOBDIR/
cd $JOBDIR
rm -rf $RUNDIR

date
if [[ ! -s ~/$SLURM_JOB_NAME.e$SLURM_JOB_ID.err ]]; then rm -f ~/$SLURM_JOB_NAME.e$SLURM_JOB_ID.err; fi