#!/bin/bash
#PBS -l walltime=10:00:00
#PBS -q normal
#PBS -M YOUR@EMAIL.ADDRES
#PBS -m be
#PBS -V
#PBS -e /mnt/lustre/users/USERNAME/scaling_test/test1.out
#PBS -o /mnt/lustre/users/USERNAME/scaling_test/test1.err
#PBS -mb


module add ### MODULES NEEDED

NP=`cat ${PBS_NODEFILE} | wc -l`
export OMP_NUM_THREADS=1

EXE="mdrun_mpi"
ARGS="-deffnm md -g md.${NP}.log"

cd /mnt/lustre/users/USERNAME/scaling_test
mpirun -np ${NP} -machinefile ${PBS_NODEFILE} ${EXE} ${ARGS}