Domain decomposition scheme for parallel molecular dynamics simulation

Author

Hayashi, Ryoko ; Horiguchi, Susumu

Author_Institution

Sch. of Inf. Sci., Japan Adv. Inst. of Sci. & Technol., Ishikawa, Japan

fYear

1997

fDate

28 Apr-2 May 1997

Firstpage

595

Lastpage

600

Abstract

Performances of domain decomposition schemes are discussed for 3-dimensional molecular dynamics simulation on parallel computers. Three types of domain decomposition schemes are applied for the molecular dynamics simulation: plane domain, square pillar domain, and cube domain. In order to decide the optimal simulation range of each domain, we give a theoretical performance analysis of parallel simulations by taking account of communication performances of MIMD parallel computers. The optimal simulation ranges for the three domain decomposition schemes are determined and are verified on a parallel computer CM-5

Keywords

digital simulation; molecular dynamics method; parallel algorithms; performance evaluation; cube domain; domain decomposition scheme; optimal simulation range; parallel computer CM-5; parallel computers; parallel molecular dynamics simulation; plane domain; square pillar domain; Analytical models; Chemistry; Computational modeling; Computer simulation; Concurrent computing; Information science; Materials science and technology; Performance analysis; Physics; Shape;

fLanguage

English

Publisher

ieee

Conference_Titel

High Performance Computing on the Information Superhighway, 1997. HPC Asia '97

Conference_Location

Seoul

Print_ISBN

0-8186-7901-8

Type

conf

DOI

10.1109/HPC.1997.592215

Filename

592215