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

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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