An automated Verlet neighbor list algorithm with a multiple time-step approach for the simulation of large systems

Ariel A. Chialvo, Pablo G. Debenedetti

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The automated version of the Verlet neighbor list algorithm proposed by the authors [Comput. Phys. Commun. 60 (1990) 215; 64 (1991) 15] is applied to the multiple time-step method [Street et al., Mol. Phys. 35 (1978) 639]. The algorithm, in which the optimum neighbor list thickness (SKIN) increases with the system size (N), and a primary neighbor list is updated at regular periods, regardless of N, shows a linear CPU time vs. N dependence over the range 103 < N ≤ 2 × 104. The algorithm's speed is 2.8 times higher than that achieved by the neighbor list algorithm with "recommended" values for SKIN and update frequency [Schoen, Comput. Phys. Commun. 52 (1989) 175], using the same type of hardware.

Original languageEnglish (US)
Pages (from-to)467-477
Number of pages11
JournalComputer Physics Communications
Volume70
Issue number3
DOIs
StatePublished - Jan 1 1992

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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