#!/bin/bash
#PBS -q talca1
#PBS -l nodes=2:ppn=8
#PBS -l walltime=3:00:00:00
#PBS -V

INPUT_JOB=lammps.ini

# don't touch unless you know what you are doing
export EXEC=/share/apps/lammps/src/lmp_mpi
#export WORKDIR=$PBS_O_WORKDIR
#export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`

cd ${PBS_O_WORKDIR}

numprocs=0
tmpfile=nodelist

cat ${PBS_NODEFILE} | sed -e s/compute/compute-IB/ | sed -e s/$/.ipoib/g > pbsnodefile

rm -f ${tmpfile}
echo group main >> ${tmpfile}
for s in `sort < pbsnodefile  `
do echo "host ${s} ++shell ssh" >> ${tmpfile} ; numprocs=`expr ${numprocs} + 1`; done
:

date

#Execute line
#mpirun -np ${numprocs} ${EXEC} -in ${INPUT_JOB} >salida.out
mpirun -hostfile $PBS_NODEFILE  -n ${numprocs} ${EXEC} -in ${INPUT_JOB}
#mpiexec ${EXEC} -in ${INPUT_JOB} 2>&1

# preserve exit status and clean up
date
exit 0
done