WebMO
WebMO is a web interface to the Gaussian chemistry tool maintained in the cluster world. Currently it and Gaussian live on Whedon. The official project website is here and you can access our instance (if you have a WebMO-specific user account) here.
This is a guide for students and others who want to use WebMO.
Contents
First time logging in
Some user accounts have been used to log in to WebMO to use Gaussian but others have not. If you have not, you will see a “join group” screen after entering your credentials. (Put another way, for any given user, that screen only appears on the first login, so that the software knows what group to associate each user with. After that, user accounts work as expected.)
Use the `wu*` password (ask a chemistry professor) to join the webmo group.
Disclaimer
Sometimes we have had issues with people submitting WebMO/Gaussian jobs from off-campus - specifically, that the web interface would display an error after submitting some jobs (pattern not clear from logs etc.). If this occurs, remain calm because your job is still being run.
To retrieve the job afterward, you can look at your job history in WebMO.
Fixing WebMO off-campus jobs
Admin note on resolving down nodes
If Slurm, WebMO, etc. are running but no jobs are running (or there's a queue that's longer than it should be), run sinfo to see the status. Likely the nodes are marked down and you need to make the daemons go to work. To bring them back, run this or equivalent for the right machine:
scontrol update NodeName=lo[0-4] State=RESUME
The important part is "State=RESUME".
You can also use the command bellow to display information about a particular node.
scontrol show node <node-name>
