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Book chapter
Parallel Simulation of Carbon Nanotube Based Composites
High Performance Computing - HiPC 2004: 11th International Conference, Bangalore, India, December 19-22, 2004, Proceedings, p.211
Lecture Notes in Computer Science, volume 3296, Springer Berlin Heidelberg
2004
Web of Science ID: WOS:000227355800020
Abstract
Computational simulation plays a vital role in nanotechnology. Molecular dynamics (MD) is an important computational method to understand the fundamental behavior of nanoscale systems, and to transform that understanding into useful products. MD computations, however, are severely restricted by the spatial and temporal scales of simulations. This paper describes the methods used to achieve effective spatial parallelization of a MD code that is based on a multi-body bond order potential. The material system studied here is a carbon nanotube (CNT). We discuss the scientific and computational issues in the development and implementation of parallel algorithms, when the domain needs to be discretized with fine granularity. Specific issues in terms of neighbor-list computation, communication reduction, and cache awareness are delineated, with corresponding benefit in terms of speed up.Important practical problems relevant to CNT based composites are studied, and the effectiveness of various strategies reported. Our implementation achieves efficient parallelization at a finer granularity compared with published works on CNTs with complex configurations.
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Details
- Title
- Parallel Simulation of Carbon Nanotube Based Composites
- Publication Details
- High Performance Computing - HiPC 2004: 11th International Conference, Bangalore, India, December 19-22, 2004, Proceedings, p.211
- Resource Type
- Book chapter
- Publisher
- Springer Berlin Heidelberg; Berlin, Heidelberg
- Series
- Lecture Notes in Computer Science; volume 3296
- Grant note
- We wish to acknowledge the School of Computational Science and Information Technology, Florida State University, for permitting use of their Teragold (IBM SP3) supercomputer. This work is partly funded by NSF grant # CMS-0403746.
- Copyright
- © Springer-Verlag Berlin Heidelberg 2005
- Identifiers
- WOS:000227355800020; 99380178126206600
- Academic Unit
- Hal Marcus College of Science and Engineering ; Computer Science
- Language
- English