A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors

被引：0

作者：

Shimojo, F

Campbell, TJ

Kalia, RK

Nakano, A ^{[1
]}

Vashishta, P

Ogata, S

Tsuruta, K

机构：

[1] Louisiana State Univ, Concurrent Comp Lab Mat Simulat, Baton Rouge, LA 70803 USA

[2] Yamaguchi Univ, Dept Appl Sci, Ube, Yamaguchi 7558611, Japan

[3] Okayama Univ, Dept Elect & Elect Engn, Okayama 7008530, Japan

[4] Hiroshima Univ, Fac Integrated Arts & Sci, Higashihiroshima 7398521, Japan

来源：

FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE | 2000年 / 17卷 / 03期

基金：

美国国家科学基金会; 美国国家航空航天局;

关键词：

parallel computing; molecular dynamics; variable-charge molecular dynamics; tight-binding method; density functional theory;

D O I：

10.1016/S0167-739X(00)00087-X

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

A suite of scalable molecular-dynamics (MD) algorithms has been developed for materials simulations. The linear scaling MD algorithms encompass a wide spectrum of physical reality: (i) classical MD based on a many-body interatomic potential model; (ii) environment-dependent, variable-charge MD: (iii) quantum mechanical MD based on the tight-binding method; and (iv) self-consistent quantum MD based on the density functional theory. Benchmark tests on 1024 Gray T3E processors including 1.02-billion-atom many-body and 22 500-atom density functional MD simulations demonstrate that these algorithms are highly scalable. A design-space diagram spanning seven decades of system size and computational time is constructed for materials scientists to design an optimal MD simulation incorporating maximal physical realism within a given computational budget. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：279 / 291

页数：13