#!/bin/bash
#SBATCH --job-name=cg_mltm.999
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=16
#SBATCH --partition=ASP
echo "program started"
cd /home1/ASP/sourav/coarse_grained_simulations/mltm_999/prod
sleep 5
##Importing variable for openmpi####
export PATH=/opt/apps/openmpi-1.4/bin:$PATH
export LD_LIBRARY_PATH=/opt/apps/openmpi-1.4/lib:$LD_LIBRARY_PATH
export INCLUDE=/opt/apps/openmpi-1.4/include:$INCLUDEMD nodelist
echo "group main" > nodelist.$SLURM_JOBID
for n in `echo $SLURM_NODELIST | scontrol show hostnames`; do
 echo "host $n " >> nodelist.$SLURM_JOBID
done
/home1/ASP/sourav/packages/NAMD_2.10_Linux-x86_64/charmrun ++remote-shell ssh ++nodelist nodelist.$SLURM_JOBID +p32  /home1/ASP/sourav/packages/NAMD_2.10_Linux-x86_64/namd2  /home1/ASP/sourav/coarse_grained_simulations/mltm_999/prod/cg_mlt.iw.r1.conf > cg_mlt.iw.r1.log