并行广义本征值求解器GenELPA-计算机科学与探索.pdf

ISSN 1673-9418 CODEN JKYTA8 E-mail: fcst@vip. 163.com Journal of Frontiers of Computer Science and Technology 1673-9418/2018/ 12(01)-0065-07 Tel: +86-10 doi: 10.3778/j.issn. 1673-9418.1611082 并行广义本征值求解器GenELPA* 1+ 2 沈 瑜 ，孙广中 1. 中国科学技术大学 超级计算中心，合肥 230026 2. 中国科学技术大学 计算机科学与技术学院，合肥 230026 GenELPA: A Parallel General Eigenvalue Solver SHEN Yu1+ , SUN Guangzhong2 1. Supercomputing Center, University of Science and Technology of China, Hefei 230026, China 2. School of Computer Science and Technology, University of Science and Technology of China, Hefei 230026, China + Corresponding author: E-mail: shenyu@ SHEN Yu, SUN Guangzhong. GenELPA: a parallel general eigenvalue solver. Journal of Frontiers of Com- puter Science and Technology, 2018, 12(1) ：65-71. Abstract: How to compute the generalized eigenvalues of positive definite matrices with ideal computing efficientcy for large scale parallel is one of the key problems in calculating electronic structure and many high performance computing subjects. It also has significant meaning in the development of future E-scale computing. Max Planck 索 Society proposed an eigenvalue solver for petaflop-applications (ELPA) recently. Based on ELPA, this paper develops an open source general eigenvalue solver GenELPA, which can transform the generalized eigenvalue problems to 探 standard eigenvalue problems automatically, and then use ELPA to do the calculation. It has decent performance on 与 both computing speed and parallel effic