EVENT SCHEDULING PROBLEM IN MOLECULAR DYNAMIC SIMULATION
EVENT SCHEDULING PROBLEM IN MOLECULAR DYNAMIC SIMULATION
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DOI：
10.1016/0021-9991(80)90104-7
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发表时间：
1980-01-01
影响因子：
4.1
通讯作者：
RAPAPORT, DC
中科院分区：
文献类型：
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作者：
RAPAPORT, DC
硬球和相关多体系统的分子动力学模拟研究往往是计算机时间的沉重消费者。为了以有效的方式执行这种事件驱动的模拟，必须仔细设计事件列表数据结构的组织和用于修改其内容的过程。提出了一种基于二叉树的高效事件表结构，并描述了实现事件调度及相关操作的算法。这些算法的性能的数值分析表明，他们的行为，如果事件列表是从随机发生的事件。在提高模拟性能所涉及的其他考虑进行了讨论。
Molecular dynamics simulation studies of hard sphere and related many-body systems tend to be heavy consumers of computer time. In order to perform event-driven simulations of this kind in an efficient manner both the organization of the event list data structure and the procedures for modifying its contents must be carefully designed. A highly efficient event list structure based on the binary tree is proposed, and the algorithms for performing the event scheduling and related operations are described. Numerical analysis of the performance of these algorithms reveals that they behave as if the event list were constructed from randomly occurring events. Other considerations involved in improving the simulation performance are discussed.