ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Optimization of neighbor list techniques in liquid matter simulations

G. Sutmann, V. Stegailov.

Journal of Molecular Liquids, 125, 197-203, (2006)


The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases, an efficiency gain of ≈ 50% is found if parameters are chosen adequately. Test cases are presented for Lennard–Jones systems at different state points. Good agreement between analytical model and simulation results is found.

Keyword(s): neighbor list techniques; liquid matter simulations; Lennard–Jones systems
DOI: 10.1016/j.molliq.2005.11.029
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