Tutorial Hands on: run a Gaussian16 computational experiment in the Django portal

  1. Log into TestDrive Portal
  2. First, you'll need a user account. Create an account using your existing institutional login through CILogon.
  3. After you've logged in, an administrator can grant you access to run the Gaussian16 application.
  4. During the tutorial we'll grant you access right away and let you know.
  5. When you log in for the first time you will see a list of applications that are available in this science gateway. Applications that you are not able to run are greyed out but the other ones you can run.
  6. Once you are granted access, refresh the page and you should now see that you the Gaussian16 application is not greyed out.

#####Submit a Test Job

  1. From the dashboard, click on the Gaussian16 application. The page title is “Create a New Experiment”.
  2. Here you can change the Experiment Name, add a description or select a different project if you have multiple projects.
  3. We'll focus on the Application Inputs for this hands-on. The Gaussian16 application requires one input, an Input-File.
  4. The following is a preconfigured Gaussian input file. Download this to your local computer and then click the Browse button to upload the file:
  5. You can click on the file to take a quick look at the file in a popup window.
  6. Now we'll select what account to charge and where to run this job. The Allocation field should already have Default selected. Under Compute Resource make sure you select Expanse.
  7. Then click Save and Launch.
  8. You should then be taken to the “Experiment Summary” page which will update as the job progresses.
  9. When the job finishes you'll be able to download the .log file which is the primary output file of the gaussian application.
  10. We'll come back to this experiment later in the tutorial.

#####More Details On...

  1. Portal Account Creation
  2. Submit Job