Running Gaussian Test Jobs

An extensive set of test jobs for Gaussian are provided, along with their corresponding output files. The input files are found in directory $g09root/g09/tests/com. One or more subdirectories of $g09root/g09/tests, named for computer architecture types (e.g., ia64), contain reference output for the various test jobs (gzipped log files). A script file which runs ranges of test jobs automatically is also provided (described below).

If you build the program from source code under a supported architecture and operating system and using the specified compiler, libraries and other software (if any), we recommend that you run a few of the test jobs to verify that the program has been built correctly. However, it is not necessary to run the entire test suite. See www.gaussian.com/g09_plat.htm for the current list of supported platforms and required software.

You do not need to run any test jobs for binary distributions.

Test job input files have names of the form testnnn.com. Tests 1, 28, 94, 155, 194, 296, and 302 cover a range of Gaussian capabilities. Note that some test jobs are intended for fast hardware and are quite expensive on smaller, slower computer systems. The file $g09root/g09/tests/tests.idx lists what each test job does.

Rename Existing Default.Route File Before Running Test Jobs

If you choose to run some or all of the Gaussian test jobs, you will need to make sure that they run with the program’s built-in default settings. Therefore, you’ll need to rename both the site-wide Default.Route file (located in the $g09root/g09 directory) as well as any individual version of the defaults file that you may have prior to running any test job. Note that certain settings in this file can cause some test jobs to fail.

Examples

The script submit.csh can be used to run test jobs. It accepts two parameters: the numbers of the first and last jobs to run (by default, all of the tests are run). Note that you should run the test jobs from a separate directory to prevent them from clobbering the reference output.

The following commands illustrate the recommended procedure for running a test job, using the directory /chem/newtests as the test job executor area and test job 28 as an example:

$ mkdir /chem/newtests; cd /chem/newtests
$ ln -s $g09root/g09/tests/com .
$ mkdir `gau-machine`
$ $g09root/g09/tests/submit.csh m n &

The final command runs test m through n.

After each test job finishes, verify that it completed successfully. Then, compare its current output with the reference output using the d1 script. For example:

$ $g09root/g09/tests/d1 m n

The d1 script filters out insignificant differences from the output files for test jobs m through n and pipes the remaining output through more. The differences that appear should be limited to non-substantive items.

 


Last update: 23 April 2013