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

Ariel A. Chialvo; Pablo G. Debenedetti

doi:10.1016/0010-4655(92)90108-B

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 journal › Article

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 language	English (US)
Pages (from-to)	467-477
Number of pages	11
Journal	Computer Physics Communications
Volume	70
Issue number	3
DOIs	https://doi.org/10.1016/0010-4655(92)90108-B
State	Published - Jan 1 1992

All Science Journal Classification (ASJC) codes

Hardware and Architecture
Physics and Astronomy(all)

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10.1016/0010-4655(92)90108-B

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Chialvo, A. A., & Debenedetti, P. G. (1992). An automated Verlet neighbor list algorithm with a multiple time-step approach for the simulation of large systems. Computer Physics Communications, 70(3), 467-477. https://doi.org/10.1016/0010-4655(92)90108-B

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