原廠網址:http://www.sciencedirect.com/science/article/pii/S0010465511000889 //b
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。
歡迎來電或來信諮詢。
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.
Electronic structure; Density-functional theory; Plane waves; Graphics-processing unit; Davidson algorithm; Fast Fourier transformation; Rectangular matrix multiplication