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How to Run Gaussian

Note that, by contractual agreement with Gaussian, Inc., only authorized members of the UCLA community can use Gaussian. Inquiries should be directed to Brian Levandowski, UCLA Department of Chemistry.

Input

You can use any text editor to create the appropriate input files for Gaussian, or you can use gaussview for Gaussian 09, or gaussview3.09 for Gaussian 03.

Note that your input file should not contain %NProcShared or %LindaWorkers, or %NProc or %NProcLinda instructions specifying the number of processors to be used, or the nodes you job should run on. Your job will request any needed processors at runtime.

In order for Gaussian to make use of your job’s memory allocation, your input file may include a %Mem instruction for dynamic memory. The default value for %Mem is 256MB or 32MW (mega-words) per core. The %Mem value should be less than the memory per core that you request for your job. We recommend a maximum value of:

%Mem=800MB
for jobs requesting 1024 megabytes per core
%Mem=3800MB
for jobs requesting 4096 megabytes per core

You should modify the default %Mem value only if needed because a value that is too large may decrease your job’s performance instead of improving it.

How to Run Gaussian in Batch

To Run Gaussian from the Cluster Login Node using the Queue Scripts

The easiest way to run Gaussian in batch from the login node is to use the queue scripts. See Running a Batch Job for a discussion of the queue scripts and how they are used.

The following queue scripts are available for Gaussian:

g09.q gaussian09.q
Asks you whether you want to run in serial, multithread or parallel.
g09.q.serial gaussian09.q.serial
Runs on a single cpu.
g09.q.multithread gaussian09.q.multithread
Runs on multiple cpus on a single node.
g09.q.parallel gaussian09.q.parallel
Runs on multiple cpus on multiple whole nodes.
g03.q gaussian03.q
Runs in serial.

g09.q.multithread is recommended for most Gaussian jobs.

To Run Gaussian from the Cluster Login Node Using UGE Commands

See Running a Batch Job for guidelines to follow to create the required UGE command file.

This is not generally advisable for multithread or parallel Gaussian jobs. If it is necessary, use one of the g09 queue scripts to create your initial cmd file and edit it to your specifications before you submit it. The queue scripts customize your job at run-time for the nodes that UGE has assigned to your job.

How to Run Gaussian Interactively

Gaussian is available interactively through GaussView. See How to Run GaussView.

March 2017

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