Instructors Information

The ChemCompute 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
  • Login at the top right using your institution login or Register an account  -- 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.
    • Account type Resource Limits Typical Job Size
    None (guest) 1 core / 1 hr per job on Jetstream H2, benzene
    Non-Academic Email (gmail, etc) 1 core / 1 hr per job on Jetstream H2, benzene
    Register and verify with an Academic Email 6 cores / 48 hr per job on Bridges2 / Expanse Medium sized molecules
    Academic Email + Request a larger allocation 24 cores / 48 hr per job on Bridges2 / Expanse Larger molecules

  • GAMESS and Jupyter Notebooks include ready to Use Experiments. The instructions are built into the website so you don't need to distribute a separate lab manual. Other faculty and faculty groups have created experiments that use ChemCompute.

  • You're also welcome to use your own experiments! Just choose from the apps at the top GAMESS (Electronic Structure / Quantum Mechanics) NAMD or tinker (Molecular Dynamics) Jupyter Noteboks and PSI4 (Electronic Structure / Quantum Mechanics) and Python Jupyter Notebooks
  • 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 to guest users. A cloud cluster consisting of 10 cores per node. One node runs 24/7 and additional nodes are launched based on demand. Great for small jobs (less than 1 hour)
    • Expanse:  A cluster at the San Diego Supercomputing Center, with 728 nodes (128 cores per node). Available for use to registered users and undergraduate classes. Best choice for large jobs, but jobs may queue for 5 - 15 minutes.
    • Bridges-2:  A cluster at the Pittsburg Supercomputing Center, with 488 nodes (128 cores per node). Available for use to registered users and undergraduate classes. Best choice for large jobs, but jobs may queue for 5 - 15 minutes.
  • 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.