#!/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
#
cat << finis > $JOBNAME.nw
title "ferric oxide optimization (high basis)"

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

charge 0

geometry autosym units angstrom
   zmatrix
      O1
      Fe1   O1    1.55
      O2    Fe1   1.75   O1  120.
      X     O2    1.0    Fe1  90.  O1  90.
      Fe2   O2    1.75   Fe1  120. X   90.
      O3    Fe2   1.55   O2   120.  Fe1 180.
   end
end

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

dft
  odft
  xc b3lyp
  iterations 1000
  direct
  noio
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
