Use of Cluster OpenMP with the Gaussian Quantum Chemistry Code: A Preliminary Performance Analysis

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dc.contributor.authorYang, Rui
dc.contributor.authorCai, Jie
dc.contributor.authorRendell, Alistair
dc.contributor.authorGanesh (Venkateshwara), V (Ganesh)
dc.date.accessioned2015-12-10T22:23:26Z
dc.date.issued2009
dc.date.updated2016-02-24T10:17:34Z
dc.description.abstractThe Intel Cluster OpenMP (CLOMP) compiler and associated runtime environment offer the potential to run OpenMP applications over a few nodes of a cluster. This paper reports on our efforts to use CLOMP with the Gaussian quantum chemistry code. Sample results on a four node quad core Intel cluster show reasonable speedups. In some cases it is found preferable to use multiple nodes compared to using multiple cores within a single node. The performances of the different benchmarks are analyzed in terms of page faults and by using a critical path analysis technique.
dc.identifier.isbn9783642022845
dc.identifier.urihttp://hdl.handle.net/1885/52775
dc.publisherSpringer
dc.relation.ispartofEvolving OpenMP in an Age of Extreme Parallelism
dc.relation.isversionof1st Edition
dc.subjectKeywords: Cluster OpenMP; Critical Paths; Gaussians; Multiple nodes; OpenMP applications; Performance analysis; Runtime environments; Decision making; Quantum theory; Regression analysis; Critical path analysis Cluster OpenMP; Performance; Quantum chemistry code
dc.titleUse of Cluster OpenMP with the Gaussian Quantum Chemistry Code: A Preliminary Performance Analysis
dc.typeBook chapter
local.bibliographicCitation.lastpage62
local.bibliographicCitation.placeofpublicationBerlin and Heidelberg, Germany
local.bibliographicCitation.startpage53
local.contributor.affiliationYang, Rui, College of Engineering and Computer Science, ANU
local.contributor.affiliationCai, Jie, College of Engineering and Computer Science, ANU
local.contributor.affiliationRendell, Alistair, College of Engineering and Computer Science, ANU
local.contributor.affiliationGanesh (Venkateshwara), V (Ganesh), College of Engineering and Computer Science, ANU
local.contributor.authoruidYang, Rui, u3804972
local.contributor.authoruidCai, Jie, u4393791
local.contributor.authoruidRendell, Alistair, u9507815
local.contributor.authoruidGanesh (Venkateshwara), V (Ganesh), u4642500
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor100605 - Performance Evaluation; Testing and Simulation of Reliability
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu3594520xPUB255
local.identifier.doi10.1007/978-3-642-02303-3_5
local.identifier.scopusID2-s2.0-77952002205
local.type.statusPublished Version

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