| 混合并行技术在激光化学反应模拟中的应用 |
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| 引用本文： | 李鸿健,白明泽,唐红,孙世新.混合并行技术在激光化学反应模拟中的应用[J].计算机应用,2010,30(6):1687-1689. |
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| 作者姓名： | 李鸿健 白明泽 唐红 孙世新 |
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| 作者单位： | 1. 电子科技大学计算机科学与工程学院2. 3. 重庆邮电大学科技处4. 电子科技大学计算机学院 |
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| 基金项目： | 国家自然科学基金资助项目(20773168) |
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| 摘 要： | 为提高激光化学反应模拟效率,在半经典分子动力学模拟中引入混合并行技术和双层并行思想。基于MPI+OpenMP混合模型设计并实现激光化学反应双层并行模拟算法,上层基于MPI实现节点间的原子分解并行,下层基于OpenMP实现节点内的多线程矩阵并行乘法。在SMP集群中测试表明,模拟大分子体系激光化学反应并行效率可达60%以上。因此,应用混合并行技术可有效提高激光化学反应模拟效率。
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| 关 键 词： | 半经典分子动力学 混合并行技术 SMP集群 双层并行 |
| 收稿时间： | 2009-12-25 |
| 修稿时间： | 2010-03-07 |
Application of hybrid parallel algorithm for simulating photochemical reaction |
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| LI Hong-jian,BAI Ming-ze,TANG Hong,SUN Shi-xin.Application of hybrid parallel algorithm for simulating photochemical reaction[J].journal of Computer Applications,2010,30(6):1687-1689. |
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| Authors: | LI Hong-jian BAI Ming-ze TANG Hong SUN Shi-xin |
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| Affiliation: | 1.School of Computer Science and Engineering/a>;University of Electronic Science and Technology of China/a>;Chengdu Sichuan 610054/a>;China/a>;2.Institute of Computational Chemistry/a>;Chongqing University of Posts and Telecommunications/a>;Chongqing 400065/a>;China |
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| Abstract: | A high performance hybrid parallel algorithm for simulating photochemical reaction was developed by introducing the concept of two layers of parallel capacity.The hybrid parallel algorithm was designed based on MPI+OpenMP parallel model.MPI was used to achieve the atomic decomposition,while the OpenMP multithreading was used to achieve the matrix multiplication.The efficiency of the photochemical reaction simulating with large scale atoms can achieve 60% by being tested on SMP cluster.It was proved that thi... |
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| Keywords: | semiclassical moleculer dynamics hybrid parallel technique Symmetrical Multi-Processing (SMP) cluster double-level parallelism |
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