#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1        ## --nodes=
#SBATCH -c 16       ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH -p AMG
#SBATCH --ntasks-per-node=1
#SBATCH --mem=0

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date

module load Compiler/Intel/17u8  Q-Ch/VASP/5.4.4_OPT
#module load Compiler/Intel/17u8  Q-Ch/VASP/5.4.4_WANNIER_STATIC

#cd ~/vasp/$SLURM_JOB_NAME
export SCR=/scr/$SLURM_JOB_USER/$SLURM_JOB_ID
echo 'SCR' $SCR
mkdir -p $SCR
cp ~/vasp/$SLURM_JOB_NAME/* $SCR/
cd $SCR

mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std
#srun --mpi=pmix --cpu-bind=cores --mem-bind=local vasp_std

cp -r $SCR/* ~/vasp/$SLURM_JOB_NAME/
cd ~/vasp/$SLURM_JOB_NAME/
rm -rf $SCR

date
rm -f ~/$SLURM_JOB_NAME.e$SLURM_JOB_ID.err