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Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures
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.
https://hal.inria.fr/hal-00788907
Contributor : Arnaud Legrand <>
Submitted on : Friday, February 15, 2013 - 1:46:08 PM
Last modification on : Friday, July 10, 2020 - 7:58:45 AM
Contributor : Arnaud Legrand <>
Submitted on : Friday, February 15, 2013 - 1:46:08 PM
Last modification on : Friday, July 10, 2020 - 7:58:45 AM
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