WebMO

WebMO is a web interface to the Gaussian chemistry tool maintained in the cluster world.

Overview

WebMO is a scientific web application providing a user interface for domain scientists to perform chemistry simulations. It provides a mechanism for domain scientists to perform chemistry simulations on high-performance computing systems through a web browser. Currently it and Gaussian live on the Wachowski cluster. The official project website is here and you can access our instance (if you have a WebMO-specific user account) here.

Strictly "WebMO" is the web interface and associated configurations, but here we will use it as shorthand for "the computational chemistry stack". This accords with local usage.

This is a guide for students and others who want to use WebMO.

Sysadmins

Sysadmins should view this page.

Running a job

Process:

1. Log in using your credentials
2. Submit job
3. Allow to run
4. Check job status as desired
5. On completion:
   1. If the job was successful, view output
   2. If the job failed, try again or change parameters

Issues

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.

Fixing WebMO off-campus jobs

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.

Admins, see this page.