Oct. 6 — The National Science Foundation (NSF) has awarded 14 new allocations on the Blue Waters petascale supercomputer at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign. Seven of the awards are for new projects:

• Rommie Amaro (University of California-San Diego) will use atom-level, whole-virus molecular dynamics simulations to learn how influenza can morph into unanticipated and sometimes more virulent strains like the H5N1 “bird flu.” Prior experiments conducted by the Amaro lab that involved individual glycoproteins from influenza identified antiviral compounds that were later confirmed by experiments. Furthermore, computer simulations eliminate the potential risk to public health that is posed by laboratory experiments.
• Adam Burrows (Princeton University) and co-PI Joshua Dolence will investigate the mechanism by which core-collapse supernovae explode, producing some of the highest densities and energies in the universe and also creating most of the heavy elements in nature. They will use computer code their team recently developed for 3D simulation of neutrino radiation-hydrodynamics alongside the best neutrino and nuclear physics.
• Michael Klein (Temple University) and co-PI Vincenzo Carnevale will use full-atom, long time scale molecular dynamics simulations to shed light on activity involving ion channels in proteins. Ion channels convert chemical and electrical stimuli to ion currents and are relevant to drugs like neurotoxins and anesthetics. The team aims to bridge the gap between observable thermodynamics and the underlying microscopic dynamics involved in the functioning of ion channels.
• Sanjiva Lele (Stanford University) will investigate fundamental questions about turbulence physics in strongly driven transient flows through high-fidelity simulations of multi-material mixing. The team’s goal is to help improve design of inertially confined fusion (ICF) targets. ICF can create clean, sustainable energy that could play a role in future energy security as global climate changes.
• Eric Lentz (University of Tennessee, Knoxville) and four co-PIs will simulate the end-of-life explosions of massive stars, aka core-collapse supernovae. The investigators will use their multi-physics Chimera code for several 3D simulations at varying metallicities to probe the properties of the explosions and their ejecta. Their goal is to elucidate the supernova mechanism and its contributions to the evolution of galaxies through cosmic time. (co-PIs: W. Raphael Hix, O. E. Bronson Messer, Anthony Mezzacappa (University of Tennessee, Knoxville); Stephen Bruenn (Florida Atlantic University))
• Christian Ott (Caltech) and Peter Diener (Louisiana State University) and co-PIs will further optimize their current multi-physics code called Zelmani and introduce new code called SpECTRE that is geared toward GPUs. Both will be used for 3D simulations of core-collapse supernova explosions. The goal is to illuminate the cosmological evolution of galaxies and star formation, the formation of galaxies, and the chemical evolution of the universe. (co-PIs: Frank Löffler, Erik Schnetter (Louisiana State University); Mark Scheel (Caltech))
• Jamesina Simpson (University of Utah) will study the effects of coronal mass ejections from the Sun on the Earth and atmosphere. The team will use a detailed, 3D model that includes the Earth’s topography, oceans, lithosphere composition, and ionosphere plasma to generate location-specific electromagnetic field data. This data can help avoid disruptions to the power grid and communications.

The renewed allocations are for Vijay Pande, Gregory Voth, Klaus Schulten, Thomas Jordan, Warren Mori, Paul Woodward, and Thomas Cheatham.

These awards are part of NSF’s Petascale Computing Resource Allocations (PRAC) program. Research projects must address a problem that requires and can effectively use petascale computing. The next deadline for proposals is November 14, 2014, at 5 p.m. (proposer’s local time). More information can be found at http://www.nsf.gov/funding/pgm_summ.jsp?pims_id=503224.

Blue Waters is one of the world’s most powerful supercomputers, capable of performing quadrillions of calculations every second and working with quadrillions of bytes of data. Its massive scale and balanced architecture enable scientists and engineers to tackle research challenges that could not be addressed with other computing systems.

For more information on these and other projects, go to https://bluewaters.ncsa.illinois.edu/.

—

Source: NCSA