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Fast Band--Krylov Eigensolver for Macromolecular Functional Motion Simulation on Multicore Architectures and Graphics Processors

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Fast Band--Krylov Eigensolver for Macromolecular Functional Motion Simulation on Multicore Architectures and Graphics Processors

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Aliaga, JI.; Alonso Jordá, P.; Badía Contelles, JM.; Chacon, P.; Davidovic, D.; Lopez-Blanco, JR.; Quintana-Orti, ES. (2016). Fast Band--Krylov Eigensolver for Macromolecular Functional Motion Simulation on Multicore Architectures and Graphics Processors. Journal of Computational Physics. 309:314-323. doi:10.1016/j.jcp.2016.01.007

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Title: Fast Band--Krylov Eigensolver for Macromolecular Functional Motion Simulation on Multicore Architectures and Graphics Processors
Author: Aliaga, Jose I. Alonso Jordá, Pedro Badía Contelles, José Manuel Chacon, Pablo Davidovic, Davo Lopez-Blanco, Jose R. Quintana-Orti, Enrique S
UPV Unit: 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
Issued date:
Abstract:
We introduce a new iterative Krylov subspace-based eigensolver for the simulation of macromolecular motions on desktop multithreaded platforms equipped with multicore processors and, possibly, a graphics accelerator ...[+]
Subjects: Computational biology , Macromolecular machines , Eigenvalue problems , Krylov subspace methods , Multicore processors , Graphics processors
Copyrigths: Cerrado
Source:
Journal of Computational Physics. (issn: 0021-9991 )
DOI: 10.1016/j.jcp.2016.01.007
Publisher:
Elsevier
Publisher version: http://dx.doi.org/10.1016/j.jcp.2016.01.007
Thanks:
This work was supported by the CICYT projects TIN2011-23283 and TIN2014-53495-R of the MINECO and FEDER, and project P1-1B2013-20 of the Fundacio Caixa Castello-Bancaixa and UJI.
Type: Artículo

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