Speeding up plane-wave electronic-structure calculations using graphics-processing units

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...

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Bibliographic Details
Published in:Computer physics communications 2011-07, Vol.182 (7), p.1421-1427
Main Authors: Maintz, Stefan, Eck, Bernhard, Dronskowski, Richard
Format: Article
Language:English
Subjects:
Algorithms
Central processing units
Computing time
Davidson algorithm
Density-functional theory
Devices
Electronic structure
Electronics
Fast Fourier transformation
Graphics-processing unit
Ground state
Mathematical analysis
Matrices
Plane waves
Rectangular matrix multiplication
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Summary: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 GPU 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.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2011.03.010