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Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures

Guardado en:
Publicado en:arXiv.org (Apr 9, 2009), p. n/a
Autor principal: Genovese, Luigi
Otros Autores: Ospici, Matthieu, Deutsch, Thierry, Jean-François Méhaut, Neelov, Alexey, Goedecker, Stefan
Publicado:
Cornell University Library, arXiv.org
Materias:
Acceleration
Mathematical analysis
Density functional theory
Graphics processing units
Electronic structure
Computing time
Parallel computers
Wavelet analysis
Acceso en línea:Citation/Abstract
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Resumen:The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on Daubechies wavelets. It shows very good performances, systematic convergence properties and an excellent efficiency on parallel computers. Our GPU-based acceleration fully preserves all these properties. In particular, the code is able to run on many cores which may or may not have a GPU associated. It is thus able to run on parallel and massive parallel hybrid environment, also with a non-homogeneous ratio CPU/GPU. With double precision calculations, we may achieve considerable speedup, between a factor of 20 for some operations and a factor of 6 for the whole DFT code.
ISSN:2331-8422
Fuente:Engineering Database