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Journal Articles Journal of Chemical Physics Year : 2009

Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures

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Abstract

We present the implementation of a full electronic structure calculation code on a hybrid parallel architecture with graphic processing units (GPUs). This implementation is performed on a free software code based on Daubechies wavelets. Such code 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, and thus on parallel and massive parallel hybrid machines. 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 density functional theory code.

Dates and versions

hal-00788907 , version 1 (15-02-2013)

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Cite

Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Mehaut, A. Neelov, et al.. Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures. Journal of Chemical Physics, 2009, 131, pp.034103. ⟨10.1063/1.3166140⟩. ⟨hal-00788907⟩
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