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Software News and Updates Performance Enhancements for GROMACS Nonbonded Interactions on BlueGene

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dc.contributor.authorAbraham, Mark
dc.date.accessioned2015-12-10T22:15:15Z
dc.date.issued2011
dc.date.updated2016-02-24T10:27:18Z
dc.description.abstractSeveral improvements to the previously optimized GROMACS BlueGene inner loops that evaluate nonbonded interactions in molecular dynamics simulations are presented. The new improvements yielded an 11% decrease in running time for both PME and other kinds of GROMACS simulations that use nonbonded table look-ups. Some other GROMACS simulations will show a small gain.
dc.identifier.issn0192-8651
dc.identifier.urihttp://hdl.handle.net/1885/50558
dc.publisherJohn Wiley & Sons Inc
dc.sourceJournal of Computational Chemistry
dc.subjectKeywords: BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; Molecular dynamics; Table lookup; Optimization; article; computer program; molecular dynamics; Molecular Dynamics Simulation; Software BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; table lookups
dc.titleSoftware News and Updates Performance Enhancements for GROMACS Nonbonded Interactions on BlueGene
dc.typeJournal article
local.bibliographicCitation.issue9
local.bibliographicCitation.lastpage2046
local.bibliographicCitation.startpage2041
local.contributor.affiliationAbraham, Mark, College of Medicine, Biology and Environment, ANU
local.contributor.authoruidAbraham, Mark, u9718863
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor060199 - Biochemistry and Cell Biology not elsewhere classified
local.identifier.ariespublicationu4020362xPUB206
local.identifier.citationvolume32
local.identifier.doi10.1002/jcc.21766
local.identifier.scopusID2-s2.0-79955473704
local.type.statusPublished Version

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