SCHEDULE: NOV 12-18, 2011

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First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the K computer

SESSION: ACM Gordon Bell Award Finalists 1

EVENT TYPE: ACM Gordon Bell Finalist

TIME: 1:30PM - 2:00PM

SESSION CHAIR: Thom H. Dunning, Jr.

AUTHOR(S):Yukihiro Hasegawa, Junichi Iwata, Miwako Tsuji, Daisuke Takahashi, Atsushi Oshiyama, Kazuo Minami, Taisuke Boku, Fumiyoshi Shoji, Atsuya Uno, Motoyoshi Kurokawa, Hikaru Inoue, Ikuo Miyoshi, Mitsuo Yokokawa

ROOM:TCC LL4/LL5

ABSTRACT:
Real space DFT (RSDFT) is a simulation technique most suitable for massively-parallel architectures to perform first-principles electronic-structure calculations based on density functional theory. We here report unprecedented simulations on the electron states of silicon nanowires with up to 107,292 atoms carried out during the initial performance evaluation phase of the K computer being developed at RIKEN. The RSDFT code has been parallelized and optimized so as to make effective use of the various capabilities of the K computer. Simulation results for the self-consistent electron states of a silicon nanowire with 10,000 atoms were obtained in a run lasting about 24 hours and using 6,144 cores of the K computer. A 3.08 peta-flops sustained performance was measured for one iteration of the SCF calculation in a 107,292-atom Si nanowire calculation using 442,368 cores, which is 43.63% of the peak performance of 7.07 peta-flops.

Chair/Author Details:

Thom H. Dunning, Jr. (Chair) - National Center for Supercomputing Applications

Yukihiro Hasegawa - Development Group Next-Generation Supercomputer R&D center, RIKEN

Junichi Iwata - Center for Computational Sciences, University of Tsukuba

Miwako Tsuji - Center for Computational Sciences, University of Tsukuba

Daisuke Takahashi - Center for Computational Sciences, University of Tsukuba

Atsushi Oshiyama - Department of Applied Physics, School of Engineering, The University of Tokyo

Kazuo Minami - Development Group Next-Generation Supercomputer R&D center, RIKEN

Taisuke Boku - Center for Computational Sciences, University of Tsukuba

Fumiyoshi Shoji - Development Group, Next-Generation Supercomputer R&D Center, RIKEN

Atsuya Uno - Development Group, Next-Generation Supercomputer R&D Center, RIKEN

Motoyoshi Kurokawa - Development Group, Next-Generation Supercomputer R&D Center, RIKEN

Hikaru Inoue - Computational Science And Engineering Solution Division , Technical Computing Solution Unit , Fujitsu Limited

Ikuo Miyoshi - PA Project , Next Generation Technical Computing Unit , Fujitsu Limited

Mitsuo Yokokawa - Development Group Next-Generation Supercomputer R&D center, RIKEN

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The full paper can be found in the ACM Digital Library