#!/bin/bash                                                                                
#PBS -j oe                                                                                 
#PBS -l nodes=4                                                                            
#PBS -l walltime=5000:00:00                                                                
#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                                                      
                                                                                           
set mpich_run = "/opt/mpich/1.2.5..10/gm-2.0.12-2.4.20-28.7smp-i686/smp/gnu/ssh/bin/mpirun"
set sander = "/home2/e953kks/amber8/exe/sander"                                            
                                                                                           
$mpich_run -machinefile $PBS_NODEFILE -np `wc -l < $PBS_NODEFILE` $sander \                             
-O -i gbin -c eq1.x -p prmtop -o mdout.test