#!/bin/sh
cd /panfs/li/home/nggroup/Documents/ajay/hess/compradprod_IRCf  
echo =========================================================   
echo SGE job: submitted  date = Thu Apr  7 14:31:32 BST 2011      
date_start=`date +%s`
echo 8 cpus on 2 nodes \( SMP=4 \)        
echo Executable file: /panfs/li/home/uliv/csd/caddison/firefly-beta2/ff.8.p4.ompi  
.  /usr/share/Modules/init/sh
module load  mpi/openmpi-gcc/1.2.9-32bit                    
echo MPI parallel job.                                  
echo 2 hosts used:                                 
echo ------------- 
cat $PE_HOSTFILE |  cut -f 1 -d \. | sort -u > $TMPDIR/machines                                     
cat  $TMPDIR/machines | fmt -w 30
echo =========================================================   

 
echo Job output begins                                           
echo -----------------                                           
echo

ulimit -s unlimited
#$ -l h_rt=120:0:0 
#$ -cwd -V
mpirun -np 8 /panfs/li/home/uliv/csd/caddison/firefly-beta2/ff.8.p4.ompi -i /panfs/li/home/nggroup/Documents/ajay/hess/compradprod_IRCf.inp -o /panfs/li/home/nggroup/Documents/ajay/hess/compradprod_IRCf/compradprod_IRCf.out -r -f -p -ex /panfs/li/home/uliv/csd/caddison/firefly-beta2 -t $TMPDIR/nggroup

echo   
echo ---------------                                           
echo Job output ends    
                                        
date_end=`date +%s`
seconds=$((date_end-date_start))
minutes=$((seconds/60))
seconds=$((seconds-60*minutes))
hours=$((minutes/60))
minutes=$((minutes-60*hours))
echo =========================================================   
echo SGE job: finished   date = `date`   
echo Total run time : $hours Hours $minutes Minutes $seconds Seconds
echo =========================================================