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Leadership Class Scientific and Engineering Computing: Breaking Through the Limits

0725070: University of Illinois at Urbana-Champaign PI: Thomas H. Dunning ABSTRACT In this project, the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign will provide a new class of computing capability to the research community, opening up new possibilities in science and engineering. It will provide the capability for researchers to tackle much larger and more complex research challenges across a wide spectrum of domains. NCSA will acquire, deploy and operate a very large, architecturally coherent, innovative, leadership-class, high-performance computational resource, to be known as Blue Waters, for the science and engineering research community. This system will be sited at University of Illinois at Urbana-Champaign (UIUC) where it will be operated by the National Center for Supercomputing Applications (NCSA) and its partners in the Great Lakes Consortium for Petascale Computing (GLC). Initially, large allocations of resources on the new system will be awarded by NSF through a separate peer-reviewed competition. As research activities are identified in this way, the GLC will form Petascale Application Collaboration Teams to provide collaborative consulting services to each activity. The Blue Waters project also includes education and outreach programs that will target pre-college, undergraduate, graduate and post-graduate levels. The Girls Engaged in Mathematics and Science (GEMS) and Southeastern University and College Coalition for Engineering Education (SUCCEED) programs will be augmented with materials related to petascale computing. Graduate education will be enhanced by the establishment of a Virtual School of Computational Science and Engineering that brings together the faculty at each of the universities in the Committee on Institutional Cooperation (CIC) as well as Iowa State University, Louisiana State University, and the University of North Carolina, to create courses that focus on petascale computing and petascale-enabled science and engineering. The Virtual School will explore new instructional technologies and create courses, curricula, and certificate programs that are tailored to science and engineering students and will also sponsor workshops, conferences, summer schools, and seminars. The project will include an annual series of workshops targeted at the developers of simulation packages and aspiring application developers. In addition, the project will include two industrial partnership activities. The first, Industry Partners in Petascale Engagement program (IPIPE) will provide industrial partners with a first look at the technological and scientific developments that flow from the petascale program. The second, an Independent Software Vendor (ISV) Application Scalability Forum will promote collaborations between Consortium members, ISVs, and the industrial end-user community. This award will permit investigators across the country to conduct innovative research in a number of areas including: . the development of structure in the early cosmos; the physics of supernovae, gamma-ray bursters, binary black-hole systems, and collisions between neutron stars; . the first-principles design of catalysts, pharmaceuticals, and other molecular materials for specificity and efficiency; . the mechanisms of reactions involving large bio-molecules and bio-molecular assemblages, such as enzymes, ribosomes and cellular membranes; the assembly of capsids; . the interaction of very short laser pulse trains with polyatomic molecules; . nonlinear interactions between cloud systems, weather systems and the Earth's climate; the detailed structure of, and the nature of intermittency in, stratified and unstratified, rotating and non-rotating turbulence in classical and magnetic fluids; and . the exploration of the internal structure of the Earth using high-resolution, broad-band, global seismic inversions The broader impacts of this award include: provisioning of unique infrastructure for research and education; extensive efforts to accelerate education and training in the use of high-performance computation in science; training in petascale computing techniques; promoting an exchange of information between academia and industry about the applications of petascale computing; and broadening participation in computational science through NCSA's GEMS program designed to encourage middle-school girls to consider mathematics-oriented and science-oriented careers.

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