#!/bin/bash
#PBS -j eo
#PBS -r n
#PBS -l nodes=1:ppn=1
#PBS -l walltime=96:00:00
hostname
date

module add Compilers/Intel/psxe_2016.4
module add MPI/intel/5.1.3.258/intel

export OMP_NUM_THREADS=1 
export LAMMPS_POTENTIALS=~/lammps/_res

if [ -d ~/lammps/$PBS_JOBNAME ]; then
  export RUN_DIR=~/lammps/$PBS_JOBNAME
else
  export RUN_DIR=~/lammps
fi

cd ${RUN_DIR}

numprocs=$(($PBS_NUM_PPN * $PBS_NUM_NODES))
if [ $PBS_NUM_PPN -eq 1 ]; then
  /home/AMG/lammps/lmp_intel_cpu_intelmpi -in $PBS_JOBNAME.lam -log $PBS_JOBNAME.out >>$PBS_JOBNAME.stdout
else
  echo "numprocs " $numprocs >>~/lammps/$PBS_JOBNAME.stdout
  mpirun -np $numprocs /home/AMG/lammps/lmp_intel_cpu_intelmpi -in $PBS_JOBNAME.lam -log $PBS_JOBNAME.out >>$PBS_JOBNAME.stdout
fi

date