鴻鵠國際為台灣地區官方合作廠商,並且可提供技術支援與收費的教育訓練。
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. Keywords- Electronic structure;
- Density-functional theory;
- Plane waves;
- Graphics-processing unit;
- Davidson algorithm;
- Fast Fourier transformation;
- Rectangular matrix multiplication
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