#PBS -l nodes=4:ppn=16
#PBS -q talca1
#PBS -l walltime=3:00:00:00

##################################################################
#CONFIG: change this
jobcfg=01_Equil.namd #INPUT 
jobout=01_Equil.out #OUTPUT
#END CONFIG
##################################################################
#
# don't touch unless you know what you are doing
cd ${PBS_O_WORKDIR}

numprocs=0
tmpfile=nodelist

cat ${PBS_NODEFILE} | sed -e s/$/.ibnet/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
:

# NAMD EXECUTION
# NAMD 2.12
#/share/apps/namd/2.12/charmrun /share/apps/namd/2.12/namd2 +p${numprocs}  ++nodelist nodelist ${jobcfg} > ${jobout}
# NAMD 2.11
#/share/apps/namd/2.11/charmrun /share/apps/namd/2.11/namd2 +p${numprocs}  ++nodelist nodelist ${jobcfg} > ${jobout}
# NAMD 2.10
/share/apps/namd/2.10/charmrun /share/apps/namd/2.10/namd2 +p${numprocs}  ++nodelist nodelist ${jobcfg} > ${jobout}
#NAMD 2.9
#/share/apps/namd/2.9/charmrun /share/apps/namd/2.9/namd2 +p${numprocs}  ++nodelist nodelist ${jobcfg} > ${jobout}

# preserve exit status and clean up
status=$?
exit ${status}
done