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Pairwise verlet lists: Combining cell lists and verlet lists to improve memory locality and parallelism

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Abstract

Verlet lists, which are commonly used in many particle-based simulations, are not suited for modern, shared-memory parallel multicore architectures. In this article, we introduce pairwise Verlet lists: local Verlet lists containing only interacting particle pairs between a pair of neighboring computational cells. We show that these pairwise Verlet lists are more efficient and scale much better than the traditional global Verlet list, both on a single processor as well as on multiple shared-memory cores. The improved performance on a single core makes them an interesting option for distributed-memory simulations as well. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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