O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes
2002; Elsevier BV; Volume: 148; Issue: 2 Linguagem: Inglês
10.1016/s0010-4655(02)00553-2
ISSN1879-2944
AutoresCem Özdoğan, G. Dereli, Tahir Çağın,
Tópico(s)Nanopore and Nanochannel Transport Studies
ResumoWe 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(N3) 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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