#!/bin/bash                                                                                                         
#PBS -j oe                                                                                                          
#PBS -l nodes=4                                                                                                     
#PBS -l walltime=50:00:00                                                                                           
#PBS -q normal                                                                                                      
#PBS -N amber-jiten                                                                                                 
#PBS -l pmem=2048MB                                                                                                 
#PBS -l vmem=2048MB                                                                                                 
#PBS -c c=5                                                                                                         
cat $PBS_NODEFILE                                                                                                   
                                                                                                                    
cd /home2/e953kks/amber8/test/4096wat                                                                               
                                                                                                                    
mpich_run="/opt/mpich/1.2.5..10/gm-2.0.12-2.4.20-28.7smp-i686/smp/gnu/ssh/bin/mpirun"                               
sander = "/home2/e953kks/amber8/exe/sander"                                                                         
export mpich_run sander                                                                                             
                                                                                                                    
$mpich_run -machinfile $PBS_NODEFILE -np `wc -l < $PBS_NODEFILE` $sander -O -i gbin -c eq1.x -p prmtop -o mdout.test