#!/bin/bash -l
#SBATCH -p parallel
#SBATCH -n 12
#SBATCH -N 1 # number of nodes on which the processes are distributed   
#SBATCH -t 2:30:00        # time as hh:mm:ss
#SBATCH -J adf2012-parallel-job
#SBATCH -e jobfile.err%J
#SBATCH -o jobfile.out%J
#SBATCH --mem-per-cpu=2000  # requested memory per process in MB
module load adf/2012.01
SDIR=`pwd`
export SCM_TMPDIR=$WRKDIR/ADFTMPDIR.$SLURM_JOBID
mkdir -p $SCM_TMPDIR

echo "Date is `date`"
echo "Submission directory is $SDIR"
export SCM_MACHINEFILE=$SDIR/adf.machines
rm -f $SCM_MACHINEFILE
srun hostname > $SCM_MACHINEFILE
export NSCM=$SLURM_NPROCS
$ADFBIN/adf << eor > adf.out
Title WATER Geometry Optimization with Delocalized Coordinates

Atoms
    O             0.000000     0.000000     0.000000
    H             0.000000    -0.689440    -0.578509
    H             0.000000     0.689440    -0.578509
End

Basis
 Type TZ2P
 Core Small
End

Geometry
  Optim Deloc
End

End Input
eor