Paper Info
Title
Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer
Abstract
Silicon nanowires are potentially useful in next-generation field-effect transistors, and it is important to clarify the electron states of silicon nanowires to know the behavior of new devices. Computer simulations are promising tools for calculating electron states. Real-space density functional theory (RSDFT) code performs first-principles electronic structure calculations. To obtain higher performance, we applied various optimization techniques to the code: multi-level parallelization, load balance management, sub-mesh/torus allocation, and a message-passing interface library tuned for the K computer. We measured and evaluated the performance of the modified RSDFT code on the K computer. A 5.48 petaflops (PFLOPS) sustained performance was measured for an iteration of a self-consistent field calculation for a 107,292-atom Si nanowire simulation using 82,944 compute nodes, which is 51.67% of the K computer's peak performance of 10.62 PFLOPS. This scale of simulation enables analysis of the behavior of a silicon nanowire with a diameter of 10-20 nm.
Year
DOI
Venue
2014
10.1177/1094342013508163
International Journal of High Performance Computing Applications
Keywords
DocType
Volume
next-generation supercomputer,collective communication,self-consistent electron states,silicon nanowire,pflops,real-space density functional theory,rsdft,tofu network,petaflops,k computer
Journal
28
Issue
ISSN
Citations 
3
1094-3420
2
PageRank 
References 
Authors
0.44
9
11
Name
Order
Citations
PageRank
Yukihiro Hasegawa120.44
Jun-Ichi Iwata2466.07
Miwako Tsuji36010.18
Daisuke Takahashi429739.92
Atsushi Oshiyama5434.71
Kazuo Minami6608.57
Taisuke Boku777081.89
Hikaru Inoue8394.22
Yoshito Kitazawa920.44
Ikuo Miyoshi10715.46
Mitsuo Yokokawa1122751.71