Molecular dynamics for very large systems on massively parallel computers: The MPSim program

被引：0

作者：

Lim, KT

Brunett, S

Iotov, M

McClurg, RB

Vaidehi, N

Dasgupta, S

Taylor, S

Goddard, WA

机构：

[1] CALTECH, BECKMAN INST 13974, DIV CHEM & CHEM ENGN, MAT & PROC SIMULAT CTR, PASADENA, CA 91125 USA

[2] CALTECH, SCALABLE CONCURRENT PROGRAMMING LAB, PASADENA, CA 91125 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1997年 / 18卷 / 04期

关键词：

D O I：

10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly), and with number of CPUs (nearly linearly) in applications involving up to 10(7) particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. (C) 1997 by John Wiley & Sons, Inc.

引用

页码：501 / 521

页数：21

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