#!/bin/sh

#$ -o jobfile.out
#$ -N Imamoron

#$ -S /bin/bash
#$ -V
#$ -cwd
#$ -m e
#$ -notify
#$ -M change@this
#$ -l h_rt=24:00:00
#$ -j y
#$ -q chem-largemem.q
#$ -pe mpich 4

sdir=`pwd`

echo "Date is `date`"
echo "Submission directory is $sdir"
echo "Running MASTER host is $HOSTNAME"

echo "Machines are:"
cat $TMPDIR/machines

# VERY IMPORTANT GENERAL SETTINGS (not TM specific):
export MPICH_PROCESS_GROUP=no
export P4_SOCKBUFSIZE=128000


# VERY IMPORTANT TM SPECIFIC SETTINGS:
export PARA_ARCH=MPI
export PARNODES=3

export HOSTS_FILE=$TMPDIR/machines

# Run your executable. Exceptionally, here directly in
# your home directory. Therefore, MINIMIZE DISK USAGE!
#############################################################################

source /home/opt/turbomole57/pgi64/useturbo

jobex -dscf -ri -c 10 -np $PARNODES > jobex.out

#############################################################################