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arXiv cs/0405086cs.DC
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网格上并行分子动力学模拟的一种新的动力学区域分解方法

A New Dynamical Domain Decomposition Method for Parallel Molecular Dynamics Simulation on Grid

Vasilii Zhakhovskii, Katsunobu Nishihara, Yuko Fukuda, Shinji Shimojo

摘要:

发展了一种新的拉格朗日物质粒子--动力学区域分解方法(MPD ^[3]),用于在异构计算网络上对非稳态非均匀体系进行大规模并行分子动力学模拟。MPD ^[3]基于模拟物质的Voronoi分解。Voronoi多边形的映射被称为Dirichlet镶嵌,并用于计算流体动力学中的网格生成。从流体力学的角度来看,运动的Voronoi多边形看起来像一个物质粒子(MP)。MP可以交换粒子和信息。为了平衡异构计算条件,MP中心应该依赖于定时数据。在此基础上,提出了一种简单有效的迭代算法,该算法定义了MP中心随时间变化的平衡位移。MPD^3程序在各种计算环境和物理问题中进行了测试。我们已经证明了MPD ^[3]是一种用于MD模拟的高度自适应分解算法。结果表明,良好的平衡分解可以导致动态Voronoi多边形镶嵌。人们希望类似的方法可以成功地应用于其他粒子方法,如蒙特卡罗,粒子在细胞,光滑粒子流体动力学。

英文摘要:

We develop a new Lagrangian material particle -- dynamical domain decomposition method (MPD^3) for large scale parallel molecular dynamics (MD) simulation of nonstationary heterogeneous systems on a heterogeneous computing net. MPD^3 is based on Voronoi decomposition of simulated matter. The map of Voronoi polygons is known as the Dirichlet tessellation and used for grid generation in computational fluid dynamics. From the hydrodynamics point of view the moving Voronoi polygon looks as a material particle (MP). MPs can exchange particles and information. To balance heterogeneous computing conditions the MP centers should be dependent on timing data. We propose a simple and efficient iterative algorithm which based on definition of the timing-dependent balancing displacement of MP center for next simulation step. The MPD^3 program was tested in various computing environments and physical problems. We have demonstrated that MPD^3 is a high-adaptive decomposition algorithm for MD simulation. It was shown that the well-balanced decomposition can result from dynamical Voronoi polygon tessellation. One would expect the similar approach can be successfully applied for other particle methods like Monte Carlo, particle-in-cell, and smooth-particle-hydrodynamics.

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