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

Cem Özdoğan,Gülay Dereli,Tahir Çağın

doi:10.1016/s0010-4655(02)00553-2

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

Cem Özdoğan, Gülay Dereli + Show 1 more

https://doi.org/10.1016/s0010-4655(02)00553-2

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Journal: Computer Physics Communications	Publication Date: Aug 28, 2002
Citations: 15

Affiliation: Çankaya University, Middle East Technical University, California Institute of Technology

#Tight Binding Molecular Dynamics Simulation #Parallel Molecular Dynamics Simulation + Show 8 more

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Abstract

Abstract We report an O( N ) parallel tight binding molecular dynamics simulation study of (10×10) 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.

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