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From Cluster to Grid: A Case Study in Scaling-Up a Molecular Electronics Simulation Code

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dc.contributor.authorRibbens, Calvin J.en
dc.contributor.authorBora, Prachien
dc.contributor.authorDi Ventra, Massimilianoen
dc.contributor.authorHauck, J.en
dc.contributor.authorPrabhakar, Sandeepen
dc.contributor.authorTaylor, C.en
dc.contributor.departmentComputer Scienceen
dc.date.accessioned2013-06-19T14:36:03Zen
dc.date.available2013-06-19T14:36:03Zen
dc.date.issued2002-11-01en
dc.description.abstractThis paper describes an ongoing project whose goal is to significantly improve the performance and applicability of a molecular electronics simulation code. The specific goals are to (1) increase computational performance on the simulation problems currently being solved by our physics collaborators; (2) allow much larger problems to be solved in reasonable time; and (3) expand the set of resources available to the code, from a single homogeneous cluster to a campus-wide computational grid, while maintaining acceptable performance across this larger set of resources. We describe the sequential performance of the code, the performance of two parallel versions, and the benefits of problem-specific load balancing strategies. The grid context motivates the need for runtime algorithm selection; we present a component-based software framework that makes this possible.en
dc.format.mimetypeapplication/pdfen
dc.identifierhttp://eprints.cs.vt.edu/archive/00000631/en
dc.identifier.sourceurlhttp://eprints.cs.vt.edu/archive/00000631/01/paper.pdfen
dc.identifier.trnumberTR-02-27en
dc.identifier.urihttp://hdl.handle.net/10919/20111en
dc.language.isoenen
dc.publisherDepartment of Computer Science, Virginia Polytechnic Institute & State Universityen
dc.relation.ispartofComputer Science Technical Reportsen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectParallel computationen
dc.titleFrom Cluster to Grid: A Case Study in Scaling-Up a Molecular Electronics Simulation Codeen
dc.typeTechnical reporten
dc.type.dcmitypeTexten

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