Alumni and Fellow Compete for Top Supercomputing Prizes

Five Department of Energy Computational Science Graduate Fellowship (DOE CSGF) recipients are on teams that are competing for prestigious awards at next week’s Supercomputing 2020 (SC20) international conference.

Alumnus Jack Deslippe (2006-2010) of Lawrence Berkeley National Laboratory and the DOE’s National Energy Research Scientific Computing Center is coauthor of a finalist paper for the Association for Computing Machinery Gordon Bell Prize. It recognizes outstanding achievements in high-performance computing (HPC) and is considered a top honor in the field.

The team ran BerkeleyGW, a materials science code, on Oak Ridge National Laboratory’s Summit supercomputer, performing the largest-ever study of excited-state electrons at more than 10,000. Understanding such electron interactions is vital to designing new materials for electronic devices.

Three alumni and one fellow are on teams whose projects are finalists for a Gordon Bell Special Prize for HPC-based research into COVID-19.

Joshua Vermaas (2011-2016) and David Rogers (2006-2009), both at Oak Ridge, are part of a multi-institutional team that created a virtual laboratory on Summit to simulate, in under 24 hours, how more than a billion compounds interact with SARS-CoV-2, the virus causing COVID-19.

Fellow Anda Trifan and alumnus James Phillips (1995-1999), both at the University of Illinois at Urbana-Champaign, are on a team that developed an artificial intelligence-driven workflow to investigate the workings of the virus spike protein, the main means by which it infects cells. Using Summit, the team was able to uncover aspects of the molecule and its interactions with a protein that lets it enter human cells. The research included a complete model of SARS-CoV-2 containing 305 million atoms.

Trifan, a theoretical and computational biophysics doctoral candidate, started the research earlier this year while on a practicum at Argonne National Laboratory. She’s now a lab intern.