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. https://doi.org/10.1016/j.cpc.2016.08.014
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/81255
Title:
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Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration
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Author:
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Lamas Daviña, Alejandro
Ramos Peinado, Enrique
Román Moltó, José Enrique
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UPV Unit:
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Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació
Universitat Politècnica de València. Escola Tècnica Superior d'Enginyeria Informàtica
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Issued date:
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Abstract:
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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 ...[+]
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.
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Subjects:
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Molecular magnetism
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High-nuclearity spin clusters
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Large-scale eigenvalue problem
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Graphics processing units (GPUs)
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Copyrigths:
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Reserva de todos los derechos
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Source:
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Computer Physics Communications. (issn:
0010-4655
)
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DOI:
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10.1016/j.cpc.2016.08.014
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Publisher:
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Elsevier
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Publisher version:
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http://dx.doi.org/10.1016/j.cpc.2016.08.014
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Project ID:
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info:eu-repo/grantAgreement/MINECO//TIN2013-41049-P/ES/EXTENSION DE LA LIBRERIA SLEPC PARA POLINOMIOS MATRICIALES, FUNCIONES MATRICIALES Y ECUACIONES MATRICIALES EN PLATAFORMAS DE COMPUTACION EMERGENTES/
info:eu-repo/grantAgreement/MECD//FPU13%2F06655/ES/FPU13%2F06655/
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Description:
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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.
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Thanks:
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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 ...[+]
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.
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Type:
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Artículo
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