#!/bin/tcsh
#
#  This script runs NWChem on mnemosyne
#
module load mpich
module load nwchem/6.5
#
setenv NWCHEM_PROCS 4
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 "CO2 C-O scan"

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

charge 0

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    one      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    0.86936
    one    1.0
    ninety 90.
  end
end

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

dft
  xc b3lyp
  iterations 1000
  direct
  noio
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    one      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    0.96936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    one      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.06936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    one      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.16936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.26936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.36936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.46936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc    1.56936
    one    1.0
    ninety 90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc  1.66936
    one  1.0
    ninety  90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc  1.96936
    one  1.0
    ninety  90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc  2.46936
    one  1.0
    ninety  90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc  2.96936
    one  1.0
    ninety  90.
  end
end

task dft optimize

geometry autoz units angstrom
  zmatrix
    O1
    C1    O1    d1
    X     C1    1.0      O1     ninety
    O2    C1    doc      X      ninety       O1  t1
  variables
    d1   1.16941
    t1   179.99801
  constants
    doc  3.46936
    one  1.0
    ninety  90.
  end
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


