###These lines are for Moab
#MSUB -l nodes=4:ppn=8
#MSUB -l walltime=2:00:00
#MSUB -m be
#MSUB -o /export/home/nmonama/scratch/test/dlpoly.3.07.out
#MSUB -e /export/home/nmonama/scratch/test/dlpoly.3.07.err
#MSUB -d /export/home/nmonama/scratch/test
#MSUB -mb
#MSUB -M nmonama@csir.co.za
  
##### Running commands
NP=`cat $PBS_NODEFILE | wc –l`
mpirun –np $NP –machinefile $PBS_NODEFILE DLPOLY_3.07.SPARC.Y