#!/bin/bash
#PBS -P RCHPC   
#PBS -N test_ATAT
#PBS -l select=2:ncpus=24:mpiprocs=24
#PBS -l place=excl
#PBS -l walltime=15:00:00
#PBS -q normal
#PBS -m be
#PBS -M none
#PBS -o /mnt/lustre/users/alopis/ATAT_testing.out 
#PBS -e /mnt/lustre/users/alopis/ATAT_testing.error
#PBS

module purge
module load gcc/5.1.0
module load chpc/openmpi/1.8.8/gcc-5.1.0
module load chpc/qespresso/6.1.0/openmpi-1.8.8/gcc-5.1.0
module load gcc/6.1.0
module load chpc/atat/3.36/gcc-6.1.0

nproc=`cat $PBS_NODEFILE | wc -l`

export QESPRESSO=/apps/chpc/chem/qespresso/6.1.0

pushd /mnt/lustre/users/alopis/ATAT_testing

maps -d &

pollmach /mnt/lustre/users/alopis/ATAT_testing/runstruct_qe

touch stop