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


Ozdogan C., Dereli G., Cagin T.

COMPUTER PHYSICS COMMUNICATIONS, cilt.148, ss.188-205, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 148 Konu: 2
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0010-4655(02)00553-2
  • Dergi Adı: COMPUTER PHYSICS COMMUNICATIONS
  • Sayfa Sayıları: ss.188-205

Özet

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.