Parallelisation of nonequilibrium molecular dynamics code for polymer melts using OpenMP

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/4444

Title: Parallelisation of nonequilibrium molecular dynamics code for polymer melts using OpenMP
Author(s): Zhou, Zhongwu; Todd, B. D.; Daivis, Peter J.
Abstract: The parallelisation of a sequential nonequilibrium molecular dynamics (NEMD) code for simulating polymer melts is presented. The issues impacting the efficiency of the parallel executable are probed. Various techniques, such as loop interchange, loop fusion and code restructure, have been applied to the incremental OpenMP parallelisation. Significant performance improvement and speed up are achieved for large sized systems when the parallelized code is compared to the existing sequential code. The parallelised code has successfully been applied to simulate the shear rheology of a polymer melt system.
Publication type: Conference paper
Research centre: Swinburne University of Technology. Centre for Molecular Simulation
Source: Lecture notes in computer science: Proceedings of the International Conference on Computational Science (ICCS 2003), Melbourne, Victoria, Australia and St Petersburg, Russia, 02-04 June 2003 / P. M. A. Sloot, D. Abramson, A. V. Bogdanov, J. J. Dongara, A. Y. Zomaya and Y. E. Gorbachev (eds.), Vol. 2659 (2003), pp. 275-285
Publication year: 2003
FOR Code(s): 0802 Computation Theory and Mathematics
Publisher: Springer
ISBN: 9783540401964
Publisher URL: http://dx.doi.org/10.1007/3-540-44863-2_28
Peer reviewed