| 在MPICH集群分布系统下复杂分子动力学的并行计算 |
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| 引用本文： | 李佳,刘信安. 在MPICH集群分布系统下复杂分子动力学的并行计算[J]. 计算机与应用化学, 2005, 22(11): 963-966 |
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| 作者姓名： | 李佳 刘信安 |
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| 作者单位： | 重庆广播电视大学理工学院,重庆,400052;重庆大学化学化工学院,重庆,400044 |
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| 基金项目： | 国家自然科学基金资助项目（200377054）. |
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| 摘 要： | 在以MPICH技术构建的局域网集群系统下，利用分子动力学并行计算软件Protomol和三维分子模拟软件VMD构建大规模并行计算平台，完成若干复杂分子动力学典型实例的仿真运算。计算结果表明：采用并行计算能持续有效地利用现有计算机资源，同时大幅度提高计算效率，在现有并行集群系统下可以获得3倍以上的加速比，为实现复杂分子动力学的深入研究提供了可行方案。
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| 关 键 词： | 并行计算 MPICH 分子动力学 分子仿真 |
| 文章编号： | 1001-4160（2005）11-963-966 |
| 收稿时间： | 2005-03-21 |
| 修稿时间： | 2005-03-212005-09-06 |
Computing of complex molecule dynamics simulation on PC cluster-based system using MPICH technology |
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| LI Jia,LIU XinAn. Computing of complex molecule dynamics simulation on PC cluster-based system using MPICH technology[J]. Computers and Applied Chemistry, 2005, 22(11): 963-966 |
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| Authors: | LI Jia LIU XinAn |
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| Abstract: | In the paper a parallel PC cluster system has been constructed with MPICH on Windows2000 operating system,and at same time through molecular dynamics software Protomol and VMD ( Visual Molecular Dynamics) tool some high computing effective had been obtained with the parallel distributed MPI functions for describing complex molecule dynamic behaviors written by VC ++6.0. The PC cluster system and corresponding method would be very easy and convenience for most chemical or other researchers.As a result the computing performance has been obviously improved,that is to say,the computing speedup of the system will be three times or more than those computing on any single PC system. |
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| Keywords: | parallel computing MPICH molecule dynamics molecule simulation |
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