Gaussian 03 Online Manual
Last update: 2 October 2006

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 $g03root/g03/tests/com. Output files are in a separate subdirectory under $g03root/g03/tests for each machine, such as tests/rs6k for the RS/6000 files. A command file is provided which runs ranges of test jobs automatically (described below).

If you build the program from source code, we recommend that you run a few of the test jobs to verify that the program has been built correctly. However, it is not usually necessary to run the entire test suite. You do not need to run 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 $g03root/g03/tests/tests.idx lists what each test job does, and the reference output files provided with Gaussian indicate how long the jobs can be expected to take. You can extract this information using the following commands:

$ cd $g03root/g03/tests/`gau-machine` 
$ grep "cpu time" *.log

The utility gau-machine returns the system name on all UNIX platforms (i.e., a keyword corresponding to the type of computer on which you are running).

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 $g03root/g03 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 $g03root/g03/tests/com . 
$ mkdir `gau-machine` 
$ $g03root/g03/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:

$ $g03root/g03/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.