GPU-accelerated molecular dynamics simulation of solid covalent crystals |
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Authors: | Chaofeng Hou Wei Ge |
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Institution: | 1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences , P.O. Box 353, Beijing, 100190, P.R. China;2. Graduate School of Chinese Academy of Sciences , Beijing, 100049, P.R. China cfhou@home.ipe.ac.cn;4. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences , P.O. Box 353, Beijing, 100190, P.R. China |
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Abstract: | Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms implemented on a single GPU are presented to describe a special category of many-body potentials – bond order potentials used frequently in solid covalent materials, such as the Tersoff potentials for silicon crystals. The simulation results reveal that the performance of GPU implementations is apparently superior to their CPU counterpart. Furthermore, the proposed algorithms are generalised, transferable and scalable, and can be extended to the simulations with general many-body interactions such as Stillinger–Weber potential and so on. |
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Keywords: | graphics processing unit molecular dynamics simulation bond order potentials many-body covalent crystal |
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