#!/bin/sh
#PBS -l walltime=300:00:00
#PBS -lselect=1:ncpus=16:mem=64000mb
#PBS -j oe
#PBS -q pqph
module load dl_poly/2.19
module load mpi
module load intel-suite/2016.3
module load gaussian/g09-d01
#module load chemshell/3.5.0
export TCLROOT=/work/$USER/tcl/tcl8.4.20___gcc_4.4.7/
export TCLLIBPATH=/work/$USER/ChemShell/chemsh-3.5.0___intel-suite__2016.3___tcl8.4.20___gcc_4.4.7/tcl/
export TCL_LIBRARY=/work/$USER/tcl/tcl8.4.20___gcc_4.4.7/lib
export LD_LIBRARY_PATH=$TCL_LIBRARY:$LD_LIBRARY_PATH
cp $PBS_O_WORKDIR/opt.chm $TMPDIR/.
cp $PBS_O_WORKDIR/ff.dat $TMPDIR/.
cp $PBS_O_WORKDIR/cluster.pun $TMPDIR/.
cp $PBS_O_WORKDIR/*.chk $TMPDIR/.
cd $TMPDIR
/work/klw14/ChemShell/chemsh-3.5.0___intel-suite__2016.3___tcl8.4.20___gcc_4.4.7/bin/chemsh.x opt.chm > opt.out
cp $TMPDIR/cluster* /$PBS_O_WORKDIR/
cp $TMPDIR/dlf_* /$PBS_O_WORKDIR/
cp $TMPDIR/gaussian.* /$PBS_O_WORKDIR/
cp $TMPDIR/opt* /$PBS_O_WORKDIR/
cp $TMPDIR/path* /$PBS_O_WORKDIR/
cp $TMPDIR/param.defs /$PBS_O_WORKDIR/
cp $TMPDIR/hybrid* /$PBS_O_WORKDIR/
