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The linked neighbour list (LNL) method for fast off-lattice Monte Carlo simulations of fluids. (English) Zbl 1333.82023
Summary: We present a new algorithm, called linked neighbour list (LNL), useful to substantially speed up off-lattice Monte Carlo simulations of fluids by avoiding the computation of the molecular energy before every attempted move. We introduce a few variants of the LNL method targeted to minimise memory footprint or augment memory coherence and cache utilisation. Additionally, we present a few algorithms which drastically accelerate neighbour finding. We test our methods on the simulation of a dense off-lattice Gay-Berne fluid subjected to periodic boundary conditions observing a speedup factor of about 2.5 with respect to a well-coded implementation based on a conventional link-cell. We provide several implementation details of the different key data structures and algorithms used in this work.
MSC:
82C80 Numerical methods of time-dependent statistical mechanics (MSC2010)
82D15 Statistical mechanical studies of liquids
Software:
DESMOND; IML++
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