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The enhanced sampling in parallel finite-time dynamics method with replica exchange
Computer Physics Communications ( IF 7.2 ) Pub Date : 2021-02-22 , DOI: 10.1016/j.cpc.2021.107911
Chudong Xu , Shengdong Lu , Yongfeng Kong , Wanjie Xiong

The finite-time dynamical method is an effective tool studying phase transition in many-body systems. We design a parallel version of this method based on replica exchange whose probability is deduced from Langevin equation. The configuration swaps between different replicas enhance the importance sampling in parallel and control the fluctuation, leading to the conspicuous improvement for the simulation efficiency. The computational performance with configuration exchange is above 3 times as high as the calculation effect without the exchange on five current CPU cores. In addition, this parallel algorithm is used to simulate the two- and three-dimensional Ising model and obtain compatible exponents with that from theoretical solutions and numerical simulations from references, verifying the reliability of the scheme.



中文翻译:

具有副本交换的并行有限时动力学方法中的增强采样

有限时间动力学方法是研究多体系统中相变的有效工具。我们基于副本交换设计该方法的并行版本,其概率是从Langevin方程推导出来的。不同副本之间的配置交换可并行提高重要性采样并控制波动,从而显着提高仿真效率。无需交换当前5个CPU内核,配置交换的计算性能是计算效果的3倍以上。此外,该并行算法还用于模拟二维和三维Ising模型,并从理论解和参考文献进行了数值模拟,从而获得了与之兼容的指数,从而验证了该方案的可靠性。

更新日期:2021-03-07
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