#!/bin/bash

#PBS -S /bin/bash
#PBS -l nodes=3:ppn=20,walltime=96:00:00
#PBS -N redo_big
#PBS -V
#PBS -m abe
#PBS -j oe
#PBS -A wgn1_b_g_sc_default
#PBS -M mrd5285@psu.edu

cd $PBS_O_WORKDIR

module load gcc/5.3.1
module load mkl
module load openmpi/1.10.1

# if using MPI
export OMPI_MCA_plm_rsh_agent="pbsdsh"
export OMPI_MCA_hwloc_base_binding_policy="none"

mpirun -np 60 gmx_mpi_d mdrun -s methanol.tpr -o methanol.trr -e methanol.edr -c confout.gro -npme 20 

