Out-of-core macromolecular simulations on multithreaded architectures
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Otros documentos de la autoría: Aliaga Estellés, José Ignacio; Badía, José; Castillo Catalán, María Isabel; Davidovic, Davor; Mayo, Rafael; Quintana-Orti, Enrique S.
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http://dx.doi.org/10.1002/cpe.3357 |
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Título
Out-of-core macromolecular simulations on multithreaded architecturesAutoría
Fecha de publicación
2015Editor
WileyISSN
1532-0626; 1532-0634Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://onlinelibrary.wiley.com/doi/10.1002/cpe.3357/abstractPalabras clave / Materias
Resumen
We address the solution of large-scale eigenvalue problems that appear in the motion simulation o f com-
plex macromolecules on multithreaded platforms, consisting of multicore processors and possibly a graphics
p ... [+]
We address the solution of large-scale eigenvalue problems that appear in the motion simulation o f com-
plex macromolecules on multithreaded platforms, consisting of multicore processors and possibly a graphics
processor (graphics processing unit). In particular, we compare specialized implementations of several high-
performance eigensolvers that, by relying on disk storage and out-of-core techniques, can in principle tackle
the large memory requirements of these biological problems, which in general do not fit into the main
memory of current desktop machines. All these out-of-core eigensolvers, except for one, are composed of
compute-bound (i.e., arithmetically intensive) operations, which we accelerate by exploiting the performance
of current multicore processors and, in some cases, by additionally off-loading certain parts of the computa-
tion to a graphics processing unit accelerator. One of the eigensolvers is a memory-bound algorithm, which
strongly constrains its performance when the data is on disk. However, this method exhibits a much lower
arithmetic cost compared with its compute-bound alternatives for this particular application. Experimental
results on a desktop platform, representative of current server technology, illustrate the potential of these
methods to address the simulation of biological activity. [-]
Publicado en
Concurrency and Computation: Practice and Experience, 2015, vol. 27, núm. 6Derechos de acceso
Published online in Wiley Online Library (wileyonlinelibrary.com).
Copyright © 2014 John Wiley & Sons, Ltd.
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