#!/bin/bash

### The lines that started with #PBS will be 
### considered as submission options. They are 
### not comments.

### SEE "man qsub" for details about the default 
### variables and #PBS directives

### Set the job name (if your job is jobname.com then
### set this to jobname for your convenience)
#PBS -N test

### The following .err and .out files are stored
### on the front end after your job is finished.

### Set the name of file to which stderr will be 
### redirected (if your job is jobname.com then
### set this to jobname.err for your convenience)
#PBS -e test.err

### Set the name of file to which stdout will be 
### redirected (if your job is jobname.com then
### set this to jobname.out for your convenience)
#PBS -o test.out

### Set the mail options to send mail when job is 
### started execution("b") and terminated("e") or 
### interrupted by the shell("a")
#PBS -m aeb

### Set the mail receivers (change this to your own address)
#PBS -M nobody@asma.cmpe.boun.edu.tr

### Set the queue to submit this job. There is only 
### one queue on ASMA, namely "dque". Therefore, leave
### this directive unchanged.
#PBS -q dque

### Set the number of nodes that will be used. Ensure 
### that the number "nodes" matches with the need of your job
#PBS -l nodes=4:linda

### The following lines are executed on the master node 
### of the allocated nodes. That is, if the allocated nodes
### are u108,u103,u106 and u110, the master node will be the 
### first of these nodes, namely u108. The stdout and stderr
### of u108 are redirected to .out and .err files (defined above)
### locally on u108. After the job finishes, these two will be 
### rcopied back to the front end (u0 or asma)

### The allocated nodes are listed in a file. The name of the 
### node file is stored in the variable $PBS_NODEFILE

### The following echo lines are just for informational purposes

### ---------------------------------------
### BEGINNING OF EXECUTION
### ---------------------------------------

MASTER=`hostname`
echo The master node of this job is $MASTER
echo The working directory is `echo $PBS_O_WORKDIR`
echo This job runs on the following nodes:
echo `cat $PBS_NODEFILE`
NPROCS=`wc -l < $PBS_NODEFILE`
echo This job has allocated $NPROCS nodes

### end of information preample

### $NODELIST is used by Gaussian98
NODELIST=`xargs echo < $PBS_NODEFILE`

### $GAUSS_FLAGS must be set and exported with -nodelist 
### flag for proper Gaussian job execution. You may play
### with other flags at your will.
GAUSS_LFLAGS="-kaon -kainterval 100 -nodelist '$NODELIST'"
export GAUSS_LFLAGS

### set $JOBFILE to the name of your Gaussian input file
JOBFILE=test.com

### Move the job file to the master node of the allocated nodes
rcp u0:/home/youraccount/$JOBFILE $PBS_O_WORKDIR/$JOBFILE 

### The job itself
/usr/bin/time $g98root/g98/g98 < $JOBFILE