A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor
Open Access
- 1 January 1992
- journal article
- Published by Hindawi Limited in Scientific Programming
- Vol. 1 (2) , 153-161
- https://doi.org/10.1155/1992/432135
Abstract
A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.Keywords
Funding Information
- U.S. Department of Energy (W-7405-ENG-48)