#!/bin/tcsh

#$ -cwd
#$ -j y

# Define system shell
#$ -S /bin/tcsh

# Amount of CPUs to schedule for.
#$ -pe mpich 2

echo 'running on ' $HOST
setenv GMX_MPI on
source ~/bin/GMXRC
setenv PBC 1
#
setenv utbibl /home/ahl/PO/ut2
		if ( ! -f $utbibl ) then
   			mkdir $utbibl
			echo creating $utbibl
		endif
		set kopiera=NEJ
#	
#mpirun -np 1 \
#/opt/mpich/gnu/bin/mpirun -np 1  \
$GMXBIN/grompp_mpi -f PO45s_mdX -c PO45_Smith_1ns -n PO45s -o topol/PO45s_mdA2 -p topol/21PO45s -np 2
echo "grompp done"
echo "GMXBIN=" $GMXBIN
ls $GMXBIN/md*
#
sleep 5
echo " "
$GMXBIN/luck
echo " " 
#%mpirun -np 7 \
/opt/mpich/gnu/bin/mpirun -np 2  \
$GMXBIN/mdrun_mpi -s /home/ahl/PO/topol/PO45s_mdA2 -o $utbibl/PO45s_mdA2 -c $utbibl/PO45s_mdA2 -g $utbibl/PO45s_mdA2 -e $utbibl/PO45s_mdA2  -np 2
#
#if ($kopiera == JA) then
#	ls $utbibl
#	echo 'Moving files..'
#	mv $utbibl/*.{log,ene,gro} .
#	mv $utbibl/*.trj /net/london.fy.chalmers.se/raid/tfy/ahlstrom/PO
#	ls $utbibl
#else
#	echo 'Not moving files'
#endif