Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

被引:84
作者
Genovese, Luigi [1 ]
Ospici, Matthieu [2 ,3 ,4 ]
Deutsch, Thierry [4 ]
Mehaut, Jean-Francois [2 ]
Neelov, Alexey [5 ,6 ]
Goedecker, Stefan [5 ]
机构
[1] European Synchrotron Radiat Facil, F-38043 Grenoble, France
[2] Univ Grenoble 1, INRIA, Lab Informat Grenoble, F-38330 Montbonnot St Martin, France
[3] Bull SAS, F-38130 Echirolles, France
[4] CEA UJF, INAC, SP2M, Lab Simulat Atomist L Sim, F-38054 Grenoble 9, France
[5] Univ Basel, Inst Phys, CH-4056 Basel, Switzerland
[6] Univ Stuttgart, Inst Computat Phys, D-70569 Stuttgart, Germany
关键词
density functional theory; physics computing; QUANTUM-CHEMISTRY; PSEUDOPOTENTIALS;
D O I
10.1063/1.3166140
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
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页数:8
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