O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes
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.
o(n) parallelization molecular dynamics carbon nanotubes pvm tight-binding