#!/bin/bash

#$ -N hsa-test

#$ -S /bin/bash

#$ -cwd

#$ -e err-$JOB_ID-$JOB_NAME

#$ -o out-$JOB_ID-$JOB_NAME

#$ -m be

#$ -M gurunath@rishi.serc.iisc.ernet.in

#$ -pe namd 32

nodefile=/groupdp/dpal2/gurunath/hsa/test/nodelist

echo "group main" > $nodefile

awk '{ for (i=0; i<$2; ++i) {print "host",$1} }' $PE_HOSTFILE >> $nodefile
##sort $PE_HOSTFILE | uniq >> $nodefile

/data/apps/namd26_net_ib/Linux-x86_64-IB/charmrun ++remote-shell ssh ++nodelist $nodefile +p$NSLOTS ++debug /data/apps/namd26_net_ib/Linux-x86_64-IB/namd2  ++debug protein.conf > protein.log