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.
Calculations are run for free on four servers:
- Skynet: Our local "cluster" of 4 desktop computers. Available for use to guest users. Slow but reliable
- 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
Instructors click here to learn about using Chemcompute in your class
Instructors are encouraged to use this site in their classes. I have a couple requests:
- 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.
- If you don't mind, send me a copy of your lab. 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.
1. Choose between student mode and researcher mode. Student mode gives guided instructions for set experiments and features a molecule drawing tool. Researcher mode allows direct submission of input files.
2. Choose from two available packages below: