Gaussian

Gaussian is the most popular general purpose electronic structure program. Its latest version, g09, can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.

Availability and Restrictions

Gaussian is available on Ruby, Oakley, and Glenn Clusters. The versions currently available at OSC are:

Version Oakley Ruby OWENS notes
g03d01        
g03e01        
g09a01        
g09b01 X      
g09c01

X

    Default version on Oakley prior to 09/15/2015
g09d01 X* X*    
g09e01 X X X*  
*: Current default version

You can use module avail gaussian  to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access for Academic Users

Use of Gaussian for academic purposes requires validation. In order to obtain validation, please contact OSC Help for further instruction.

Access for Commerical Users

Contact OSC Help for getting access to Gaussian if you are a commerical user.

Usage

Usage on Oakley

Set-up on Oakley

To load the default version of Gaussian module/initalize your environement for use of Gaussian, use  module load gaussian . To select a particular software version, use   module load gaussian/version . For example, use  module load gaussian/g09b01  to load Gaussian version g09b01 on Oakley. 

Using Gaussian

To execute Gaussian, simply run the Gaussian binary with the input file on the command line:

g09 < input.com

When the input file is redirected as above ( < ), the output will be standard output; in this form the output can be seen via 'qpeek jobid' when the job is running in a batch queue.  Alternatively, Gaussian can be invoked without file redirection:

g09 input.com

in which case the output file will be named 'input.log'; in this form the output cannot be seen via 'qpeek jobid' when the job is running in a batch queue.

Batch Usage on Oakley

When you log into oakley.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your analysis to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info. 

Interactive Batch Session
For an interactive batch session on Oakley, one can run the following command:
qsub -I -l nodes=1:ppn=12 -l walltime=1:00:00
which gives you 12 cores ( -l nodes=1:ppn=12 ) with 1 hour ( -l walltime=1:00:00 ). You may adjust the numbers per your need.
Non-interactive Batch Job (Serial Run)

batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Sample batch scripts and Gaussian input files are available here:

/users/appl/srb/workshops/compchem/gaussian/

This simple batch script demonstrates the important points:

#PBS -N GaussianJob
#PBS -l nodes=1:ppn=1
# PBS_O_WORKDIR refers to the directory from which the job was submitted.
cd $PBS_O_WORKDIR
cp input.com $TMPDIR
# Use TMPDIR for best performance.
cd $TMPDIR
module load gaussian
g09 < input.com
cp -p input.log *.chk $PBS_O_WORKDIR
Note: OSC does not have a functional distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do not request more than one node for Gaussian jobs on OSC's clusters.

Usage on Ruby

Set-up on Ruby

To load the default version of Gaussian module/initalize your environement for use of Gaussian, use  module load gaussian . To select a particular software version, use   module load gaussian/version . For example, use  module load gaussian/g09d01  to load Gaussian version g09d01 on Ruby. 

Using Gaussian

To execute Gaussian, simply run the Gaussian binary with the input file on the command line:

g09 < input.com

When the input file is redirected as above ( < ), the output will be standard output; in this form the output can be seen via 'qpeek jobid' when the job is running in a batch queue.  Alternatively, Gaussian can be invoked without file redirection:

g09 input.com

in which case the output file will be named 'input.log'; in this form the output cannot be seen via 'qpeek jobid' when the job is running in a batch queue.

Batch Usage on Ruby

When you log into ruby.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your analysis to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info. 

Interactive Batch Session
For an interactive batch session on Ruby, one can run the following command:
qsub -I -l nodes=1:ppn=20 -l walltime=1:00:00
which gives you 20 cores ( -l nodes=1:ppn=20 ) with 1 hour ( -l walltime=1:00:00 ). You may adjust the numbers per your need.
Non-interactive Batch Job (Serial Run)

batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Sample batch scripts and Gaussian input files are available here:

/users/appl/srb/workshops/compchem/gaussian/

This simple batch script demonstrates the important points:

#PBS -N GaussianJob
#PBS -l nodes=1:ppn=20
# PBS_O_WORKDIR refers to the directory from which the job was submitted.
cd $PBS_O_WORKDIR
cp input.com $TMPDIR
# Use TMPDIR for best performance.
cd $TMPDIR
module load gaussian
g09 < input.com
cp -p input.log *.chk $PBS_O_WORKDIR
Note: OSC does not have a functional distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do not request more than one node for Gaussian jobs on OSC's clusters.

Usage on Owens

Set-up on Owens

To load the default version of Gaussian module/initalize your environement for use of Gaussian, use  module load gaussian . To select a particular software version, use   module load gaussian/version . For example, use  module load gaussian/g09d01  to load Gaussian version g09d01 on Owens. 

Using Gaussian

To execute Gaussian, simply run the Gaussian binary with the input file on the command line:

g09 < input.com

When the input file is redirected as above ( < ), the output will be standard output; in this form the output can be seen via 'qpeek jobid' when the job is running in a batch queue.  Alternatively, Gaussian can be invoked without file redirection:

g09 input.com

in which case the output file will be named 'input.log'; in this form the output cannot be seen via 'qpeek jobid' when the job is running in a batch queue.

Batch Usage on Owens

When you log into owens.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your analysis to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info. 

Interactive Batch Session
For an interactive batch session on Owens, one can run the following command:
qsub -I -l nodes=1:ppn=28 -l walltime=1:00:00
which gives you 28 cores ( -l nodes=1:ppn=28 ) with 1 hour ( -l walltime=1:00:00 ). You may adjust the numbers per your need.
Non-interactive Batch Job (Serial Run)

batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Sample batch scripts and Gaussian input files are available here:

/users/appl/srb/workshops/compchem/gaussian/

This simple batch script demonstrates the important points:

#PBS -N GaussianJob
#PBS -l nodes=1:ppn=28
# PBS_O_WORKDIR refers to the directory from which the job was submitted.
cd $PBS_O_WORKDIR
cp input.com $TMPDIR
# Use TMPDIR for best performance.
cd $TMPDIR
module load gaussian
g09 < input.com
cp -p input.log *.chk $PBS_O_WORKDIR
Note: OSC does not have a functional distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do not request more than one node for Gaussian jobs on OSC's clusters.

Further Reading

 

Supercomputer: 
Service: