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

Ozdogan C., Dereli G., Cagin T.

COMPUTER PHYSICS COMMUNICATIONS, vol.148, no.2, pp.188-205, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 148 Issue: 2
  • Publication Date: 2002
  • Doi Number: 10.1016/s0010-4655(02)00553-2
  • Journal Name: COMPUTER PHYSICS COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.188-205
  • Middle East Technical University Affiliated: No

Abstract

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.