A Linked‐Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor
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.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 1197883
- Journal Information:
- Scientific Programming, Journal Name: Scientific Programming Journal Issue: 2 Vol. 1; ISSN 1058-9244
- Publisher:
- Hindawi Publishing CorporationCopyright Statement
- Country of Publication:
- Egypt
- Language:
- English
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