| 多核环境下的分子动力学模拟 |
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| 引用本文： | 杨爱贤,吴江涛.多核环境下的分子动力学模拟[J].工程热物理学报,2009,30(10). |
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| 作者姓名： | 杨爱贤 吴江涛 |
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| 作者单位： | 西安交通大学动力工程多相流国家重点实验室,陕西西安,710049 |
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| 基金项目： | 霍英东高等院校青年教师基金项目 |
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| 摘 要： | 本文在多核环境下,使用OpenMP实现了经典分子动力学模拟程序的并行;同时对分子动力学模拟进行了两项主要的优化:分子排序及运用SIMD指令运算.在4核下获得了4.13倍的计算性能提升,将经典分子动力学模拟的模拟规模提高至4000分子×10~7模拟总步数.
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| 关 键 词： | 分子动力学模拟 OpenMP并行 多核 |
SIMULATION OF MOLECULAR DYNAMICS IN MULTICORE ENVIRONMENT |
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| YANG Ai-Xian,WU Jiang-Tao.SIMULATION OF MOLECULAR DYNAMICS IN MULTICORE ENVIRONMENT[J].Journal of Engineering Thermophysics,2009,30(10). |
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| Authors: | YANG Ai-Xian WU Jiang-Tao |
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| Institution: | YANG Ai-Xian WU Jiang-Tao (State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University,Xi'an 710049,China) |
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| Abstract: | A parallel implementation of a simulation of a typical molecular dynamics using OpenMP is realized in multi-core environment.Two main optimizations,molecule data sorting and SIMD instructions utilization,with the simulation of the molecular dynamics carried out according to the updated software.A performance of 4.13 times with a 4-core processor was achieved,and the scale of the simulation of molecular dynamics is expended to 4000 molecules for 10~7 time steps. |
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| Keywords: | molecular dynamics simulation OpenMP parallel multi-core |
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