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Scalability analysis of Dalton, a molecular structure program
dc.contributor.author | Aguilar, Xavier |
dc.contributor.author | Schliephake, Michael |
dc.contributor.author | Vahtras, Olav |
dc.contributor.author | Giménez Lucas, Judit |
dc.contributor.author | Laure, Erwin |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Arquitectura de Computadors |
dc.date.accessioned | 2013-11-13T19:45:09Z |
dc.date.created | 2013-10 |
dc.date.issued | 2013-10 |
dc.identifier.citation | Aguilar, X. [et al.]. Scalability analysis of Dalton, a molecular structure program. "Future generation computer systems", Octubre 2013, vol. 29, núm. 8, p. 2197-2204. |
dc.identifier.issn | 0167-739X |
dc.identifier.uri | http://hdl.handle.net/2117/20601 |
dc.description.abstract | Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is specialized and has a leading position in calculation of molecular properties with a large world-wide user community (over 2000 licenses issued). In this paper, we present a performance characterization and optimization of Dalton. We also propose a solution to avoid the master/worker design of Dalton to become a performance bottleneck for larger process numbers. With these improvements we obtain speedups of 4x, increasing the parallel efficiency of the code and being able to run in it in a much bigger number of cores. |
dc.format.extent | 8 p. |
dc.language.iso | eng |
dc.publisher | Elsevier |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica |
dc.subject | Àrees temàtiques de la UPC::Física::Mecànica quàntica |
dc.subject.lcsh | Quantum theory |
dc.subject.lcsh | Molecular structure |
dc.subject.other | Optimization |
dc.subject.other | Performance analysis |
dc.subject.other | Scalability |
dc.title | Scalability analysis of Dalton, a molecular structure program |
dc.type | Article |
dc.subject.lemac | Quàntums, Teoria dels |
dc.subject.lemac | Estructura molecular |
dc.identifier.doi | 10.1016/j.future.2013.04.013 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://www.sciencedirect.com/science/article/pii/S0167739X13000733 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 12883333 |
dc.description.version | Postprint (published version) |
dc.relation.projectid | info:eu-repo/grantAgreement/EC/FP7/261523/EU/Scalable Software Services for Life Science/SCALALIFE |
dc.date.lift | 10000-01-01 |
local.citation.author | Aguilar, X.; Schliephake, M.; Vahtras, O.; Gimenez, J.; Laure, E. |
local.citation.publicationName | Future generation computer systems |
local.citation.volume | 29 |
local.citation.number | 8 |
local.citation.startingPage | 2197 |
local.citation.endingPage | 2204 |
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