adf.mpi

#!/bin/bash
# Script per enviar calculs de ADF amb MPI
#$ -o jobfile.out
#$ -e jobfile.err
#$ -N adf-test

#$ -S /bin/bash
#$ -V
#$ -cwd
#$ -m e
#$ -notify
#$ -M jblasco@fbg.ub.es
#$ -l h_rt=10:00:00
#$ -l h_vmem=1G
#$ -pe mpi 4
#$ -R y

module load adf

SDIR=$(pwd)
export P4_RSHCOMMAND=ssh

export SCM_MACHINEFILE=$SDIR/scm.machines
export SCM_TMPDIR=$TMPDIR
export SCM_USETMPDIR=yes
export NSCM=$NSLOTS

rm -f $SCM_MACHINEFILE
for line in `cat $TMPDIR/machines`; do
  node=`echo $line | cut -f1 -d ":"`
  slots=`echo $line | cut -s -f2 -d ":"`
  ssh $node mkdir -p $SCM_TMPDIR
  if [[ $slots -le 0 ]]; then
slots=1
  fi
  j=0
  while [ $j -lt $slots ]; do
echo $node >> $SCM_MACHINEFILE
j=$(($j + 1))
  done
done

# Run your executable:
$ADFBIN/adf -n $NSLOTS << EOR
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