Ultra-large Scale Molecular Dynamics Simulation for Nano-engineering |
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Authors: | ZHAO Jian-wei YIN Xing LIANG Shuai LIU Yun-hong WANG Dong-xu DENG Sheng-yuan HOU Jie |
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Institution: | School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China |
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Abstract: | In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics(MD) simulation program was implemented. In many nano-engineering processes, the free boundary condition should be adopted. To meet this particular requirement, a pointer link and dynamic array data structures were employed so that both reliability and accuracy of simulation could be ensured. Using this method, one could realize the MD simulation of the nano-engineering system consisting of several million atoms per single CPU. |
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Keywords: | Molecular dynamics Nano-engineering Dynamic array Verlet table Cell list |
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