O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes

被引：13

作者：

Özdogan, C

Dereli, G ^{[1
]}

Çagin, T

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Cankaya Univ, Dept Comp Engn, TR-06530 Ankara, Turkey

[3] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 148卷 / 02期

关键词：

O(N); parallelization; tight-binding; molecular dynamics; carbon nanotubes; PVM;

D O I：

10.1016/S0010-4655(02)00553-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We report an O(N) parallel tight binding molecular dynamics simulation study of (10 x 10) structured carbon nanotubes (CNT) at 300 K. We converted a sequential O(N-3) TBMD simulation program into an O(N) parallel code, utilizing the concept of parallel virtual machines (PVM). The code is tested in a distributed memory system consisting of a cluster with 8 PC's that run under Linux (Slackware 2.2.13 kernel). Our results on the speed up, efficiency and system size are given. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：188 / 205

页数：18

共 37 条

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[2]

Allen M. P., 1987, Computer Simulation of Liquids

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