#!/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