期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 182, 期 7, 页码 1421-1427出版社
ELSEVIER
DOI: 10.1016/j.cpc.2011.03.010
关键词
Electronic structure; Density-functional theory; Plane waves; Graphics-processing unit; Davidson algorithm; Fast Fourier transformation; Rectangular matrix multiplication
资金
- HLRS Stuttgart
- Deutsche Forschungsgemeinschaft
We report on a source-code modification of the density-functional program suite VASP which benefits from the use of graphics-processing units (GPUs). For the electronic minimization needed to achieve the ground state using an implementation of the blocked Davidson iteration scheme (EDDAV), speed-ups of up to 3.39 on S1070 devices or 6.97 on a C2050 device were observed when calculating an ion-conductor system of actual research interest. Concerning the CPU specialty - memory throughput - the low double-precision performance forms the bottleneck on the S1070, whereas on Fermi cards the code reaches 61.7% efficiency while not suffering from any accuracy losses compared to well-established calculations performed on a central processing unit (CPU). The algorithmic bottleneck was found to be the multiplication of rectangular matrices. An initial idea to solve this problem is given. (C) 2011 Elsevier B.V. All rights reserved.
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