title: Accelerating electrostatic interaction calculations with graphical processing units based on new developments of Ewald method using non-uniform fast Fourier transform.
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.
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130023, China.|School of Information Engineering, Northeast Dianli University, Jilin, 132012, China.
authors.forename: Sheng-Chun
authors.initials: SC
authors.lastname: Yang
authors.affiliation: System and Component Design, Department of Machine Design, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden.|Applied Physical Chemistry, Department of Chemistry, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden.
authors.forename: Yong-Lei
authors.initials: YL
authors.lastname: Wang
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130023, China.
authors.forename: Gui-Sheng
authors.initials: GS
authors.lastname: Jiao
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130023, China.
authors.forename: Hu-Jun
authors.initials: HJ
authors.lastname: Qian
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130023, China.
authors.forename: Zhong-Yuan
authors.initials: ZY
authors.lastname: Lu
keywords: GPU; electrostatic interaction calculation; ewald summation; non-uniform FFT