#!/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
#
# coordinate initial guess from z-matrix guess
cat << finis > $JOBNAME.nw
title "ferric oxide optimization (low 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
      X1
      O1    X1    1.0
      Fe1   O1    1.55   X1    90.
      O2    Fe1   1.75   O1   120.   X1  120.
      X2    O2    1.0    Fe1   90.   O1   90.
      Fe2   O2    1.75   X2    90.  Fe1  140.
      O3    Fe2   1.55   O2   120.   X2   90.
   end
end

basis 
  O library "3-21G"
  Fe library "3-21G"
end

dft
  xc b3lyp
  iterations 1000
  direct
  noio
end

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