Improved O(N) neighbor list method using domain decomposition and data sorting
Improved O(N) neighbor list method using domain decomposition and data sorting
复制标题
使用域分解和数据排序改进 O(N) 邻居列表方法
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
Min Cheng
中科院分区：
文献类型：
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作者：
Z. Yao;Jian;Min Cheng
为了减少多原子分子模拟中不必要的原子间距离计算，对传统的Verlet表近邻列表算法进行了改进。用该算法对分子动力学模拟的串行和并行性能进行了评价，并与传统的Verlet表和单元链表算法进行了比较。结果表明，与传统的近邻表维护和利用算法相比，新算法在串行程序和并行程序中均能显著提高分子动力学模拟的性能。
The conventional Verlet table neighbor list algorithm is improved to reduce the number of unnecessary interatomic distance calculation in molecular simulations involving many atoms. Both of the serial and parallelized performance of molecular dynamics simulation are evaluated using the new algorithm and compared with those using the conventional Verlet table and cell-linked list algorithm. Results show that the new algorithm significantly improved the performance of molecular dynamics simulation compared with conventional neighbor list maintaining and utilizing algorithms in serial programs as well as parallelized versions.