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Chemistry students learn using Chemcompute and Jetstream

Mark Perri, Associate Professor in the Department of Chemistry at Sonoma State University, has been supporting thousands of students learning Chemistry across the nation using Jetstream.

Mark Perri, Associate Professor in the Department of Chemistry at Sonoma State University, has been supporting thousands of students learning Chemistry across the nation using Jetstream. Perri runs a science gateway called Chemcompute that enables undergraduate students to calculate properties of molecules.

Screenshot of Chemcompute

Screenshot of Chemcompute website

A science gateway is a community-developed set of tools, applications, and data that are integrated via a web portal. According to Perri, there is a great need for science gateways like Chemcompute because, “Easy to use software to perform these types of calculations can cost thousands of dollars, not to mention the cost of hardware to run it on. There is high quality free software available, but it is not easy for undergraduates to use. Our science gateway provides a web-based portal that is easy for undergraduate chemistry students to use, eliminating the costly software. XSEDE resources, including Jetstream, provide the computational power to eliminate the need for hardware purchases.” Perri added, “Undergraduates at small institutions might not have access to computational chemistry software at all without the use of our science gateway. We hope that we can spark an interest in these students to enable them to pursue postgraduate work in the field of computational chemistry.”

Example results obtained with Chemcompute

Examples of results produced by Chemcompute

Since August 2016, Chemcompute served 21,200 jobs for 1,327 users consuming 33,000 Service Units (equivalent to vCPU hours). In order to run the Chemcompute science gateway, Perri has been utilizing resources provided by a local resource and Jetstream led by the Indiana University Pervasive Technology Institute (PTI). Jetstream is the 1st production cloud funded by the National Science Foundation (NSF grant #1445604). Jetstream allows researchers to create virtual machines on the remote resource that look and feel like their lab workstation or home machine, but are able to harness thousands of times the computing power. For Perri and Chemcompute, Jetstream is the perfect fit as far as resource providers go because Jetstream is 20 times faster relative to the local server and it provides both the web-hosting and computation resources required to run the gateway. Perri said that, “It has been difficult to find enough computational resources and web-hosting for all of our users. Typically one just has to worry about the needs of their own research group, not hundreds or thousands of users across the country. The types of computations our undergraduates run are also rather unique – many, many small jobs, rather than a few large computations.” However, it appears to be smooth sailing for Chemcompute now with the aid of Jetstream!