| 消息传递接口在分子动力学模拟中的应用 |
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| 引用本文： | 刘思源,刘国松,姜义.消息传递接口在分子动力学模拟中的应用[J].长春工程学院学报(自然科学版),2010,11(4):104-106. |
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| 作者姓名： | 刘思源 刘国松 姜义 |
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| 作者单位： | 集安市水利局,集安,134200;长春工程学院,长春,130012 |
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| 摘 要： | 廉价高性能的PC机为组建具有优异性能、适宜于承担大任务的集群系统提供了良好的资源保障.将消息传递接口应用于分子动力学模拟过程,给出了完整的模拟方案和任务拆解方法,成功搭建了PC集群系统,讨论了并行效率,并与单机多核下的多线程/进程方案进行了对比.
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| 关 键 词： | MPI 并行 数值计算 分子动力学 |
The application of MPI on molecular dynamics simulation |
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| LIU Si-yuan,LIU Guo-song,JIANG Yi.The application of MPI on molecular dynamics simulation[J].Journal of Changchun Institute of Technology(Natural Science Edition),2010,11(4):104-106. |
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| Authors: | LIU Si-yuan LIU Guo-song JIANG Yi |
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| Institution: | LIU Si-yuan,etc.(Ji'an Water Resources Bureau,Ji'an 134200,China) |
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| Abstract: | Advanced personal computers with low price make it possible to establish best clusters for extreme numerical computing.This paper presents the application of message passing interface(MPI) on molecular dynamics simulations.A detailed scheme of simulation and the splitting task are introduced.The PC clusters have been established successfully.The parallel efficiency is discussed and compared with multithread/process paralleling under the single and multi-core. |
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| Keywords: | MPI parallel numerical computation numerical calculation molecular dynamics |
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