While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N-3 where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scaling of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary "bottlenecks" to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N-1/2. Some additional possible methods to improve the scaling of TAD are also discussed. Published by AIP Publishing.
展开▼
机译：尽管温度加速动力学（TAD）是一种在较长时间范围内执行系统非平衡仿真的有效方法，但串行TAD的计算成本却随着N-3的增加而增加，其中N是原子数。此外，尽管基于域分解的并行TAD方法[Y. Shim等，Phys。 B 76，205439（2007）（Rev. B 76，205439（2007））已显示可显着改善缩放，这种方法中的动力学仅是近似的，而激活事件的大小受空间分解大小的限制。因此，感兴趣的是开发改善串行TAD的缩放比例的方法。作为理解决定缩放行为的因素的第一步，我们首先介绍串行TAD及其组件的整体缩放结果，这些结果是通过模拟Ag / Ag（100）生长和Ag / Ag（100）退火获得的，并与理论预测进行比较。然后，我们讨论基于本地化的两种方法，这些方法可用于解决两个主要的“瓶颈”，以根据系统大小来缩放串行TAD。通过实现这两种方法，我们发现对于中等系统大小，缩放比例几乎提高了N-1 / 2。还讨论了一些其他可能的方法来改善TAD的缩放比例。由AIP Publishing发布。
展开▼
