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Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

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Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

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dc.contributor.author Lamas Daviña, Alejandro es_ES
dc.contributor.author Ramos Peinado, Enrique es_ES
dc.contributor.author Román Moltó, José Enrique es_ES
dc.date.accessioned 2017-05-17T08:37:29Z
dc.date.available 2017-05-17T08:37:29Z
dc.date.issued 2016-12
dc.identifier.issn 0010-4655
dc.identifier.uri http://hdl.handle.net/10251/81255
dc.description This is the author’s version of a work that was accepted for publication in Computer Physics Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computer Physics Communications, vol. 209, (2016). DOI 10.1016/j.cpc.2016.08.014. es_ES
dc.description.abstract The numerical simulation of molecular clusters formed by a finite number of exchange-coupled paramagnetic centers is very relevant for many applications, modeling systems between molecules and extended solids. In the context of realistic scenarios, many centers need to be considered, and thus the required computational effort grows very fast. In a previous work (Ramos et al., 2010), a set of parallel programs were presented with standard message-passing parallelization (MPI) for both anisotropic and isotropic systems. In this work, we have further developed the code for isotropic models. On one hand, the computational cost has been significantly reduced by avoiding some of the matrix diagonalizations, corresponding to blocks with negligible contribution for the particular configuration. On the other hand, we have extended the parallelization in order to exploit available graphics processing units (GPUs). The new MPI-GPU paradigm reduces the computational time by at least one additional order of magnitude and enables the resolution of larger problems. © 2016 Elsevier B.V. All rights reserved. es_ES
dc.description.sponsorship This work was partially supported by the Spanish Ministry of Economy and Competitiveness under grant TIN2013-41049-P. Alejandro Lamas Davina was supported by the Spanish Ministry of Education, Culture and Sports through a grant with reference FPU13-06655. en_EN
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation Spanish Ministry of Economy and Competitiveness/ TIN2013-41049-P es_ES
dc.relation Spanish Ministry of Education, Culture and Sports/ FPU13-06655 es_ES
dc.relation.ispartof Computer Physics Communications es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Molecular magnetism es_ES
dc.subject High-nuclearity spin clusters es_ES
dc.subject Large-scale eigenvalue problem es_ES
dc.subject Graphics processing units (GPUs) es_ES
dc.subject.classification CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL es_ES
dc.subject.classification LENGUAJES Y SISTEMAS INFORMATICOS es_ES
dc.title Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.cpc.2016.08.014
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escola Tècnica Superior d'Enginyeria Informàtica es_ES
dc.description.bibliographicCitation Lamas Daviña, A.; Ramos Peinado, E.; Román Moltó, JE. (2016). Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration. Computer Physics Communications. 209:70-78. doi:10.1016/j.cpc.2016.08.014 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.cpc.2016.08.014 es_ES
dc.description.upvformatpinicio 70 es_ES
dc.description.upvformatpfin 78 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 209 es_ES
dc.relation.senia 319195 es_ES


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