#!/bin/tcsh
#$ -S /bin/tcsh
#$ -N gputest
#$ -l gpu_node
#$ -pe smp 4
#$ -l h_rt=00:30:00
#$ -R yes 

#  Sample test script for testing MPI execution.

canopy
openmm

# DEBUG
#setenv JOBDIR "examples/benzene-toluene"
#setenv JOBDIR "examples/p-xylene"

#rm -f ${JOBDIR}/*.nc

# Use localhost
#mpirun -np 8 python yank.py --complex_prmtop $JOBDIR/complex.prmtop  --receptor_prmtop $JOBDIR/receptor.prmtop --ligand_prmtop $JOBDIR/ligand.prmtop --complex_crd $JOBDIR/complex.crd --output $JOBDIR --mpi --restraints flat-bottom -#-verbose --iterations 50000 --randomize_ligand

#cd /cbio/jclab/home/chodera/yank/src

mpirun -np 4 python mpitest.py
#mpirun -np 4 python mpitest2.py
#mpirun -np 4 python mpitest3.py
#mpirun -np 2 python mpitest.py

# Use PBS-directed nodes.
#mpirun -np ${NP} -hostfile ${PBS_NODEFILE} python yank.py --complex_prmtop $JOBDIR/complex.prmtop  --receptor_prmtop $JOBDIR/receptor.prmtop --ligand_prmtop $JOBDIR/ligand.prmtop --complex_crd $JOBDIR/complex.crd --output $JOBDIR --mpi --restraints flat-bottom --verbose --iterations 1000



