O(N) Parallel Tight Binding Molecular Dynamics Simulation of Carbon Nanotubes

Özdogan, CDereli, GÇagin, T2025-05-082025-05-0820020010-46551879-2944https://doi.org/10.1016/S0010-4655(02)00553-2https://hdl.handle.net/20.500.12416/9489Ozdogan, Cem/0000-0002-9644-0013We 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.eninfo:eu-repo/semantics/closedAccessO(N)ParallelizationTight-BindingMolecular DynamicsCarbon NanotubesPvmO(N) Parallel Tight Binding Molecular Dynamics Simulation of Carbon NanotubesArticle10.1016/S0010-4655(02)00553-22-s2.0-0037107807