论文标题
以不平等的成本交换复制品,无限永久地交换
Exchanging replicas with unequal cost, infinitely and permanently
论文作者
论文摘要
我们开发了一种复制交换方法,即使蒙特卡洛的计算成本在平行复制品中移动的计算成本有很大差异,例如,因为复制品在不同类型的处理器单元上或由于算法复杂性。为了证明详细的平衡,我们从共同的概念观点转变,在该观点中,平行复制品集代表高维超级巨星,转变为基于合奏的标准,在该标准中,其他合奏代表可能或可能不会参与Monte Carlo Move的环境。此外,基于用于计算永久物质的最新算法,我们有效地将汇率提高到无限的汇率,而无需陡峭的阶梯缩放,作为复制品数量的函数。我们通过将副本交换方法与定量路径采样方法,副本交换过渡界面采样(RETIS)相结合来说明了副本交换方法的有效性,在这种方法中,蒙特卡洛移动的成本可能会大大变化,因为retis算法中的路径在偏移算法中的长度不相同,而平均路径的长度则倾向于相同的路径,并且在不同的路径上趋于不同。这种组合是在三个型号系统上测试的$ \ infty $ retis。
We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run on different type of processor units or because of the algorithmic complexity. To prove detailed-balance, we make a paradigm shift from the common conceptual viewpoint in which the set of parallel replicas represents a high-dimensional superstate, to an ensemble based criterion in which the other ensembles represent an environment that might or might not participate in the Monte Carlo move. In addition, based on a recent algorithm for computing permanents, we effectively increase the exchange rate to infinite without the steep factorial scaling as function of the number of replicas. We illustrate the effectiveness of the replica exchange methodology by combining it with a quantitative path sampling method, replica exchange transition interface sampling (RETIS), in which the costs for a Monte Carlo move can vary enormously as paths in a RETIS algorithm do not have the same length and the average path lengths tend to vary considerably for the different path ensembles that run in parallel. This combination, coined $\infty$RETIS, was tested on three model systems.