The Future is STEM

High School Students Use Bridges as Intro to Supercomputing

The future of employment is increasinglySTEM-related. To prepare its students for higher-paying, computationally savvy jobs in science and industry, the North Carolina School of Science and Mathematics has obtained time on the XSEDE-allocated Bridges supercomputer at PSC for its high-school chemistry students.

Why It’s Important

Tomorrow’s national workforce needs professionals with STEM (science, technology, engineering and mathematics) skills. In particular, higher-paying jobs increasingly require STEM expertise. In the sciences and engineering in particular, the need for more extensive high-performance computing (HPC) skills is also great. Fields like biology, engineering and the social sciences are not only using supercomputers today: it’s virtually become an employment requirement.

With this need in mind, the North Carolina School of Science and Mathematics has developed a computational chemistry course that gives its gifted high school students the opportunity to carry out projects on PSC’s Bridges supercomputer. Working with PSC’s Marcela Madrid and his colleagues at North Carolina State University, NCSSM chemistry teacher and NC State visiting scholar Robert Gotwals has developed a course that drew both an XSEDE allocation on Bridges and separate funding by the NSF.

“Given access to the best computing resources available, what [can] high school students do? And of course, the short answer is … an awful lot.” —Robert Gotwals, North Carolina School of Science and Mathematics, North Carolina State University

How PSC and XSEDE Helped

Anthraquinone acsv.svgWorking with Madrid, who is an XSEDE Extended Collaborative Support Service expert at PSC and a co-principal investigator in the NSF grant, Gotwals extended his own training and curriculum development conducted at a number of institutions, including the Cornell Theory Center, the North Carolina Supercomputing Center and the Shodor Education Foundation. Based on those experiences, Gotwals developed a series of six computationally based courses at NCSSM, including computational chemistry, computational medicinal chemistry, bioinformatics and research in the computational sciences. Students in those classes have always used research-grade software, such as Gaussian, but now have regular and steady access to HPC resources through XSEDE. NCSSM actually rivals some universities in terms of number of Bridges users.

In a paper now in preparation, Gotwals and his students used the PSC system to screen a library of 90,000 dye molecules, donated by the Max A. Weaver Dye Library at NC State for their chemical properties. The idea was to see whether any of the dyes—developed to add color to fabrics—have light absorption and electronic properties that could make them useful components in solar power cells as wellThe students are working specifically on predicting the properties ofa family of dyes called anthraquinones,to identify the best candidates for laboratory testing as solar cell components. In addition to giving his students experience with a real-world supercomputer, the project exposed them to producing a scientific paper and the peer-review process.

We want [the students] leaving … knowing how to use high-performance computing and also how to behave in [that] environment … They’ve got to manage their file systems [understanding] that the resources aren’t unlimited.”Robert Gotwals, North Carolina School of Science and Mathematics, North Carolina State University