TY - JOUR
T1 - An automated Verlet neighbor list algorithm with a multiple time-step approach for the simulation of large systems
AU - Chialvo, Ariel A.
AU - Debenedetti, Pablo G.
N1 - Funding Information:
The authors gratefully acknowledge the financial support the the US Department of Energy,
Funding Information:
Chemical Sciences (Grant DE-FGO2-87ER13714). Calculations were performed on a CRAY Y-MP/432 machine located at the Florida State University Supercomputer Computations Research Institute, which is partially funded by the US Department of Energy, through Contract No. DE-FGO2-85ER2500. P.G.D. gratefully acknowledges the generous support of the Camille and Henry Dreyfus Foundation, through a 1989 Teacher-Scholar Award and of the John Simon Guggenheim Memorial Foundation, for a 1991 Fellowship.
PY - 1992/7
Y1 - 1992/7
N2 - 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.
AB - 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.
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U2 - 10.1016/0010-4655(92)90108-B
DO - 10.1016/0010-4655(92)90108-B
M3 - Article
AN - SCOPUS:0026895394
VL - 70
SP - 467
EP - 477
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
IS - 3
ER -