유체기계공업학회:학술대회논문집
- 유체기계공업학회 2006년 제4회 한국유체공학학술대회 논문집
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- Pages.383-386
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- 2006
근거리 힘 계산의 새로운 고속화 방법
A New Fast Algorithm for Short Range Force Calculation
초록
In this study, we propose a new fast algorithm for calculating short range forces in molecular dynamics, This algorithm uses a new hierarchical tree data structure which has a high adaptiveness to the particle distribution. It can divide a parent cell into k daughter cells and the tree structure is independent of the coordinate system and particle distribution. We investigated the characteristics and the performance of the tree structure according to k. For parallel computation, we used orthogonal recursive bisection method for domain decomposition to distribute particles to each processor, and the numerical experiments were performed on a 32-node Linux cluster. We compared the performance of the oct-tree and developed new algorithm according to the particle distributions, problem sizes and the number of processors. The comparison was performed sing tree-independent method and the results are independent of computing platform, parallelization, or programming language. It was found that the new algorithm can reduce computing cost for a large problem which has a short search range compared to the computational domain. But there are only small differences in wall-clock time because the proposed algorithm requires much time to construct tree structure than the oct-tree and he performance gain is small compared to the time for single time step calculation.
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