High Throughput Computing using Condor

Gaussian

Overview

Gaussian is a general purpose computational chemistry software package developed by Gaussian Inc.

Restrictions on use/License information

Gaussian has very restrictive license conditions and you must read, sign and return the Gaussian license agreement before access to Gaussian on Condor can be granted. Once access is granted your IT account will be added to the group eps-admin-condor-GAUSSIAN_XX, until then any Gaussian jobs submitted will be Held.

There is no restriction on the number of simultaneously running Gaussian codes on HTCondor.

Versions installed

Gaussian version HTCondor ClassAd
03 HAS_GAUSSIAN_03
09 HAS_GAUSSIAN_09

Set up procedure on submit node

Gaussian jobs cannot be run interactively.

Running the application

Running Gaussian jobs on HTCondor is simply a matter of submitting the job file with a suitable submit file.

Universe = vanilla

Requirements = (Target.Opsys == "LINUX" && Target.Arch == "X86_64" && <HTCondor ClassAd>=?=True)
Request_Memory = 1000

Log = gaussian.log
Output = gaussian.out
Error = gaussian.error
Notification = Error

Should_Transfer_Files = Yes
When_To_Transfer_Output = ON_EXIT

Executable = <wrapper_script>.sh
Transfer_Executable = True
Arguments = <gaussian_job>.inp
Transfer_Input_Files = <gaussian_job>.inp

Queue

If your submit file is called submit.txt then your job can be submitted using the command condor_submit submit.txt.

Sample Gaussian HTCondor jobs

  1. Example Gaussian job test006 from the Gaussian 09 test suite.

Last modified on February 14, 2018 at 12:37 pm by Chris Paul