Efficient implementation of periodic boundary conditions in Monte Carlo simulation |
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| Authors: | Dzmitry V. Shakhno Aleh V. Shakhno Eugene Paulechka |
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| Affiliation: | 1. Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganova Street, Minsk, 220072, Belarus;2. High School #47, 7 Fabrichnaya Street, Minsk, 220033, Belarus;3. Thermodynamics Research Center, Applied Chemicals and Materials Division, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado, 80305-3337 |
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| Abstract: | Determination of the shortest distances between particles is one of the most time-consuming parts of molecular simulation by the Monte Carlo method. In this work, we demonstrate that the use of signed-integer storage of coordinates in a scaled box allows one to skip multiple conditional statements in realization of periodic boundary conditions in cubic and rectangular boxes, which, in turn, increases the performance. Performance of the improved procedure was tested in NVT Monte Carlo simulations for liquid krypton and water. © 2018 Wiley Periodicals, Inc. |
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| Keywords: | integer arithmetic periodic boundary conditions molecular simulation Monte Carlo rectangular box |
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