PBS Jobs Database Upgrade and g03sub Changes

PBS Jobs Database Upgrade

The PBS Jobs database was recently upgraded to include more information about Gaussian jobs. The database now keeps track of the number of alpha electrons, beta electrons and basis functions associated with these jobs. We hope that this information will allow us to better understand which types of calculations run the most efficiently under which circumstances. As an example, we have evidence that Gaussian MP2 calculations run more efficiently on 2-processor jobs.

g03sub Changes

The g03sub utility for Gaussian researchers has been modified. This modification is in response to g03sub renaming users' expected output files, which has created some confusion for some, and more work for others, while interpreting the results of a job. The g03sub utility will no longer automatically rename output files, which, until now, have been prefixed with a two-character code used in the PBS Jobs database for statistical analysis. Output files will now be named consistently with a job's input file. For example, submitting an input file named "my_input.com" will now output to the expected "my_input.out" file. This modification has been made on Redwood, Sweetgum and Mimosa.