#!/bin/tcsh
#
#  This script runs NWChem on mnemosyne
#
module load mpich
module load nwchem/6.5
#
setenv NWCHEM_PROCS 8
setenv NWCHEM_MEMORY "1200 mb"
setenv NWCHEM_SCRATCH /home/mark/nwchem/scratch
#
set procid=`echo $$`
setenv JOBNAME `ps -p $procid | grep $procid | awk '{print $4}'`
setenv NWCHEM_ROOT `echo $JOBNAME | awk -F_ '{print $1}'`
setenv NWCHEM_SUFFIX `echo $JOBNAME | awk -F_ '{print $2}'`
mkdir $NWCHEM_SCRATCH/$procid
#
# Build the input file
#
# Geometry from .db file
cat << finis > $JOBNAME.nw
title "ferric oxide optimization (high basis)"

restart  $NWCHEM_ROOT
permanent_dir $cwd
scratch_dir $NWCHEM_SCRATCH/$procid
memory $NWCHEM_MEMORY
print low
ecce_print $JOBNAME.ecce

charge 0

basis 
  O library "6-31++G**"
  Fe library "LANL2DZ ECP"
end

ecp 
  Fe library "LANL2DZ ECP"
end

dft
  xc b3lyp
  iterations 1000
  direct
  noio
end

driver 
  clear
  loose
end

task dft optimize

dplot
  vectors $NWCHEM_ROOT.movecs
  limitxyz
  -5.0  5.0  150
  -5.0  5.0  150
  -3.0  3.0  100
  spin total
  gaussian
  output $NWCHEM_ROOT.cube
end

task dplot

finis
#
#   Run the job
#
mpirun -np $NWCHEM_PROCS nwchem $JOBNAME.nw >& $JOBNAME.nwo
#
#   Clean up scratch directory
rm -rf $NWCHEM_SCRATCH/$procid
