GamessQ Manual:

Key Features:

A Quick Walkthrough:

The first time you start GamessQ, you should be presented with a configuration dialog. The most important things here are the spool directory and the GAMESS path. Please note that the GAMESS csh scripts do not like spaces or non-ASCII characters in the paths.

Spool Directory: This is the location where gamessq will store all its temporary data. Every time you add a job to the queue, the input file will get copied here, and the output files will be stored here until the job is removed from the queue. Unless you have a good reason to change the location, the default should work just fine for most people.

GAMESS Path: This is the directory containing the GAMESS executables. On Linux/MacOS X this is specifically the directory containing a script called gms (see below for more information).

Now that you've set up a few things, you're ready to enqueue a few jobs. To add jobs to the queue, you have a couple options. You can click the add button on the left of the toolbar, or you can simply drag and drop into the window (windows and linux) or onto the icon (Mac OS X). You will then be asked how many processors you want to use for those jobs.

You can now close the GamessQ window, and go do something else, and your jobs will be run in the background. GamessQ has a part of the program that runs in the background (or as a tray icon in windows) that keeps the queue moving even when you close the main window. Under Mac OS X and Linux your jobs will keep going even when you log out.

Once a job is completed there are two different ways you can save it back to a useful location. You can click Job>Save to File, which will pop up a save dialog where you can tell it where and under what name you want the file saved, it will then save two (or three for some jobs) files: filename.log, filename.dat and possibly filename.irc. You can also click Job>Save to Folder, which will save the output files to JobName.log, JobName.dat, and JobName.dat, this option allows you to save the output from multiple jobs at the same time.

Batch Job Management

One of the features of GamessQ is its ability to manage jobs in batches. You can add multiple input files at a time, and you can also do any operation (cancel, pause resume etc.) on multiple jobs at a time. Simply select multiple jobs (Hold down the ctrl key) and you can perform an action on all of the selected jobs.

What to do if something fails

If a job finishes with an error, or you don't get valid data the first thing you should do is look at the job's log (select the job and click Jobs>View Logs). If the log is empty or won't come up, you probably have the GAMESS path wrong, in which case you need to set it again. It is also possible that you are having problems with GAMESS in which case, you need to look into what's wrong with your GAMESS installation.

Using GamessQ with your own build of GAMESS

GamessQ expects to run gamess in the manner of the scripts included with the pre-built binaries. In particular it runs the "gms" script at the path given in your GAMESS path preference. It also expects the output files (.dat, .trj, etc) to be placed in the current working directory by the rungms script. Again that is the default behavior of the rungms script included with the pre-built binaries, but not the one in the source distribution. If you place your .dat, etc files somewhere else GamessQ won't be able to find them for the copy output command. To use GamessQ with a binary you have built from the source distribution do the following: