#!/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
# Initial coordinates from PubChem CID 6582 (SDF)
#
cat << finis > $JOBNAME.nw
title "n-methyl acetamide optimization"

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
  O   -0.5447    1.3323   -0.0013
  N    0.6985   -0.6359    0.0058
  C   -0.4701    0.1063    0.0070
  C    2.0143   -0.0386   -0.0057
  C   -1.6980   -0.7641   -0.0059
  H    0.6423   -1.6500   -0.0141
  H    2.6279   -0.5471    0.7418
  H    1.9657    1.0301    0.2163
  H    2.4489   -0.1908   -0.9966
  H   -2.5800   -0.1596    0.2234
  H   -1.8162   -1.2127   -0.9959
  H   -1.6122   -1.5549    0.7449
end

basis 
  * library "6-31++G**"
end

dft
  xc b3lyp
  iterations 1000
  direct
  noio
end

driver
  maxiter 30
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

