| 分子动力学模拟的优化与并行研究 |
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| 引用本文： | 张勤勇,蒋洪川,刘翠华. 分子动力学模拟的优化与并行研究[J]. 计算机应用研究, 2005, 22(8): 84-85 |
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| 作者姓名： | 张勤勇 蒋洪川 刘翠华 |
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| 作者单位： | 西华大学,材料学院,四川,成都,610039;电子科技大学,微电子与固体电子学院,四川,成都,610054;电子科技大学,微电子与固体电子学院,四川,成都,610054;西华大学,材料学院,四川,成都,610039 |
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| 摘 要： | 分析讨论了分子动力学模拟的算法特征和计算特点，对串行程序作了优化，并使之适合于作并行化。对模拟体系使用区域分解的方法，在计算节点间保留了部分重叠区域，采用基于消息传递的MPI设计平台，在可扩展机群上实现了并行化，获得了90%以上的并行效率。
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| 关 键 词： | 分子动力学模拟 优化 并行 |
| 文章编号： | 1001-3695(2005)08-0084-02 |
Research of Optimization and Parallelization for Molecular Dynamics Simulation |
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| ZHANG Qin-yong,JIANG Hong-chuan,LIU Cui-hua. Research of Optimization and Parallelization for Molecular Dynamics Simulation[J]. Application Research of Computers, 2005, 22(8): 84-85 |
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| Authors: | ZHANG Qin-yong JIANG Hong-chuan LIU Cui-hua |
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| Affiliation: | (1.School of Material, Xihua University, Chengdu Sichuan 610039,China;2.School of Microelectronics & Solid Electronics,University of Electronics Science & Technology,Chengdu Sichuan 610054, China) |
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| Abstract: | Analyzes the algorithmic character of molecular dynamics simulation, and optimizes the serial program. In the task decompose for parallelization, spatial decomposition method is adopted, and part of area is keeping as overlap in neighbor subarea. On the basis of the message passing parallel programming platform MPI, and on the network of workstation, parallelization is implemented. In the parallel environment, the parallel efficiency is above 90%. |
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| Keywords: | Molecular Dynamics Simulation Optimization Parallelization |
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