Gaussian

Add the following lines in the .profile file in the home directory.

g09root="/sware"

export g09root

. $g09root/g09/bsd/g09.profile

Sample job file for running a Gaussian serial job for single CPU in local scratch folder:

#!/bin/bash

#@ output = test.out

#@ error = test.err

#@ job_type = serial

#@ class = LGaussian

#@ environment = COPY_ALL

#@ queue

Jobid=`echo $LOADL_STEP_ID | cut -f 6 -d .`

tmpdir=/lscratch/$LOADL_STEP_OWNER/job$Jobid

mkdir -p $tmpdir; cd $tmpdir

cp -R $LOADL_STEP_INITDIR/* $tmpdir

ulimit -v 20971520

g09 test.com

mv ../job$Jobid $LOADL_STEP_INITDIR

Sample job file for running a Gaussian serial job for single CPU with GPFS scratch:

File Name : gauss.cmd

#!/bin/bash

#@ output = test.out

#@ error = test.err

#@ job_type = serial

#@ class = Gaussian

#@ environment = COPY_ALL

#@ queue

Jobid=`echo $LOADL_STEP_ID | cut -f 6 -d .`

tmpdir=$HOME/scratch/job$Jobid

mkdir -p $tmpdir; cd $tmpdir

cp -R $LOADL_STEP_INITDIR/* $tmpdir

ulimit –v 20971520

g09

mv ../job$Jobid $LOADL_STEP_INITDIR

In the command prompt, type the command, llsubmit gauss.cmd