#!/bin/bash
#PBS -A NCMAS-k02
#PBS -l ncpus=8
#PBS -l mem=120GB
#PBS -l walltime=150:00:00

module load use.own
module load intel
module load cfour_v2_intel
module load mrcc_2017sept_intel_omp

# set unlimited stacksize
ulimit -s unlimited
export OMP_STACKSIZE=100M

cd $PBS_O_WORKDIR
# INPUT FILE
# INP1=c4omp_fecp5e_cct_anodz_magnet
INP1=hfae_cct_acvqz_ccsdtqp_acvdz_nmr_mrcc

echo $TMPDIR

# DIRECTORY SETUP 
export MDIR=/home/djw572/xcode/mrcc_2017sept_intel_omp
mkdir -p $TMPDIR/$USER/$INPC
export RUNDIR=$TMPDIR/$USER/$INPC
rm -f -r $RUNDIR/*
export C4OMP=/home/djw572/xcode/cfour_v2_intel
export BASDIR=/home/djw572/xcode/cfour_v2_intel
export WORKDIR=`pwd`
export PATH=$C4OMP/bin:$C4OMP/basis:$MDIR:$PATH
export OMPI_MCA_btl_openib_warn_default_gid_prefix=0

cp ${INP1}.zmat $RUNDIR/ZMAT
cp $BASDIR/basis/GENBAS $RUNDIR/GENBAS

cd $RUNDIR

# export LD_LIBRARY_PATH="/usr/local/intel/Compiler/11.0/081/lib/intel64:/opt/openmpi-1.4.3-intel/lib"

# PARELLEL CORES
export OMP_NUM_THREADS=8

xcfour > ${WORKDIR}/${INP1}.log 2>&1