The Chem Compute website allows students to easily access state of the art computational software for free. Our hope is that this will enable faculty to incorporate computational chemistry into their undergraduate teaching and research curriculum without the hassle of compiling, installing, and maintaining software and hardware.

Instructors are encouraged to use this site in their classes. The service is completely free and you don't need to ask permission. I have a couple requests:

  • Fill out a quick survey to help us understand faculty needs better
  • Register -- This lets your students submit through XSEDE, with longer running jobs and many more compute nodes. It also helps me track usage and gets us more allocated XSEDE computer time.
  • Ready to Use Experiments -- These experiments are ready to use for your class. The instructions are built into the website so you don't need to distribute a separate lab manual
  • Use your own experiments. Just choose GAMESS or TINKER at the top to get started. If you don't mind sending me a copy I can add it to the site and other instructors can use it.
  • Send me an email letting me know what class / how many students are using the service. This also helps with our XSEDE allocation.
  • Calculations are run for free on the following clusters:
    • Jetstream:  Available for use to guest users. A cloud cluster consisting of 1 node (24 cores). Great for small jobs because it has little overhead
    • Comet:  A cluster at the San Diego Supercomputing Center, with 1984 nodes (47,616 cores). Available for use to registered users and undergraduate classes. Best choice for large jobs
    • Bridges:  A cluster at the Pittsburg Supercomputing Center, with 752 nodes (21,056 cores). Available for use to registered users and undergraduate classes
  • How to Cite:

    1. Perri, M. J., and S. H. Weber. "Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program." Journal of Chemical Education 91.12 (2014): 2206-2208.

    2. John Towns, Timothy Cockerill, Maytal Dahan, Ian Foster, Kelly Gaither, Andrew Grimshaw, Victor Hazlewood, Scott Lathrop, Dave Lifka, Gregory D. Peterson, Ralph Roskies, J. Ray Scott, Nancy Wilkins-Diehr, "XSEDE: Accelerating Scientific Discovery", Computing in Science & Engineering, vol.16, no. 5, pp. 62-74, Sept.-Oct. 2014, doi:10.1109/MCSE.2014.80

    Acknowledge: This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.