Accelerating electrostatic interaction calculations with graphical processing units based on new developments of ewald method using non‐uniform fast fourier transform |
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| Authors: | Sheng‐Chun Yang Yong‐Lei Wang Gui‐Sheng Jiao Hu‐Jun Qian Zhong‐Yuan Lu |
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| Affiliation: | 1. Institute of Theoretical Chemistry, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, China;2. School of Information Engineering, Northeast Dianli University, Jilin, China;3. System and Component Design, Department of Machine Design, KTH Royal Institute of Technology, Stockholm, Sweden;4. Applied Physical Chemistry, Department of Chemistry, KTH Royal Institute of Technology, Stockholm, Sweden |
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| Abstract: | We present new algorithms to improve the performance of ENUF method (F. Hedman, A. Laaksonen, Chem. Phys. Lett. 425, 2006, 142) which is essentially Ewald summation using Non‐Uniform FFT (NFFT) technique. A NearDistance algorithm is developed to extensively reduce the neighbor list size in real‐space computation. In reciprocal‐space computation, a new algorithm is developed for NFFT for the evaluations of electrostatic interaction energies and forces. Both real‐space and reciprocal‐space computations are further accelerated by using graphical processing units (GPU) with CUDA technology. Especially, the use of CUNFFT (NFFT based on CUDA) very much reduces the reciprocal‐space computation. In order to reach the best performance of this method, we propose a procedure for the selection of optimal parameters with controlled accuracies. With the choice of suitable parameters, we show that our method is a good alternative to the standard Ewald method with the same computational precision but a dramatically higher computational efficiency. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | electrostatic interaction calculation ewald summation GPU non‐uniform FFT |
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