Gaussian

First, notify Paul Weakliem that you wish to use Gaussian so your account can be enabled.

Gaussian is available on QSR (for up to 4 cores), Knot (up to 12 cores), and Altix (16 CPUs) and some of the condo clusters.

Note that you need to put the information in your .com file as to how many cores to use!! If you're going to be doing a lot of runs, try some tests with different numbers of cores - it may not necessarily run much faster with more cores!

For example, put this in the top of your .com file:

%NProcShared=4

where the number is how many cores you want to use (in this case 4). Be careful to only specify as many cores (or less) than are on the node.

Then, you simply submit it to the queue (on either Nano, QSR, knot, or Altix) with subg03 myfile.com

where myfile.com is your Gaussian command file.

It will ask you a few questions (about time limits, number of cores, etc.). Note that you can't change the number of cores at this point, if you decide you want a different number, you must first edit the .com file.

Monitor the job execution with the 'showq' and 'qstat -a' command