First-principle nonlocal projector potential calculation on GPU cluster
FU Jiyun1,2,JIA Weile1,2,CAO Zongyan1,WANG Long1,YE Huang1,CHI Xuebin1
1. Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China
2. Graduate School of Chinese Academy of Sciences, Beijing 100190, China
Abstract：Plane Wave Pseudopotential (PWP) Density Functional Theory (DFT) calculation is the most widely used method for material calculation. The projector calculation plays an important part in PWP-DFT calculation for the self-consistent iteration solution, while it often becomes a hinder to the speed-up of software. Therefore, according to the features of Graphic Processing Unit (GPU), a speed-up algorithm was proposed: 1) using a new parallel mechanism to solve the potential energy of nonlocal projector, 2) redesigning the distribution structure of data, 3) reducing the use of computer memory, 4) Proposing a solution to the related data problems of the algorithm. Eventually got 18-57 times acceleration, and reached the 12 seconds per step of the molecular dynamics simulation. In this paper, the testing time of running this model on GPU platform was analysed in detail, meanwhile the calculation bottleneck of the implementation of this method into GPU clusters was discussed
付继芸 贾伟乐 曹宗雁 王龙 叶煌 迟学斌. GPU集群下第一原理非局部映射势能计算[J]. 计算机应用, 2013, 33(06): 1540-1552.
FU Jiyun JIA Weile CAO Zongyan WANG Long YE Huang CHI Xuebin. First-principle nonlocal projector potential calculation on GPU cluster. Journal of Computer Applications, 2013, 33(06): 1540-1552.
2013, Vol. 33 
