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.
All Science Journal Classification (ASJC) codes
- Hardware and Architecture
- Physics and Astronomy(all)