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

Date

2002-10-15

Author

Ozdogan, C
Dereli, G
Cagin, T

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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.

Subject Keywords

O(N), Parallelization, Tight-binding, Molecular dynamics, Carbon nanotubes, PVM

URI

https://hdl.handle.net/11511/67302

Journal

COMPUTER PHYSICS COMMUNICATIONS

DOI

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

Collections

Department of Physics, Article

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Citation Formats

C. Ozdogan, G. Dereli, and T. Cagin, “O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes,” COMPUTER PHYSICS COMMUNICATIONS, pp. 188–205, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/67302.