Configurational temperature: Verification of Monte Carlo simulations
Configurational temperature: Verification of Monte Carlo simulations
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DOI：
10.1063/1.477301
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发表时间：
1998-10-22
影响因子：
4.4
通讯作者：
Evans, DJ
中科院分区：
文献类型：
--
作者：
Butler, BD;Ayton, O;Evans, DJ
提出了一种新的诊断方法，用于检查蒙特卡罗计算机程序的算法正确性。通过比较输入到程序并用于接受或拒绝移动的玻尔兹曼温度与构型温度k(B)T(config) = \del(q)Phi\(2)/del(q)(2)Phi来进行检查。在这里，Phi是系统的势能，del(q)表示与粒子位置q相关的无量纲梯度算子。我们使用Lennard-Jones粒子的模拟表明，即使系统不处于全局热力学平衡状态，构型温度也能快速准确地跟踪输入温度的变化。通过检查输入温度和T-config是否一致，可以检测编码和/或算法错误。讨论了系统大小和φ及其一阶导数的连续性对t -配置的影响。(C) 1998美国物理研究所。[s0021 - 9606(98) 52640 - 2]。
A new diagnostic that is useful for checking the algorithmic correctness of Monte Carlo computer programs is presented. The check is made by comparing the Boltzmann temperature, which is input to the program and used to accept or reject moves, with a configurational temperature k(B)T(config) = \del(q)Phi\(2)/del(q)(2)Phi. Here, Phi is the potential energy of the system and del(q) represents the dimensionless gradient operator with respect to the particle positions q. We show, using a simulation of Lennard-Jones particles, that the configurational temperature rapidly and accurately tracks changes made to the input temperature even when the system is not in global thermodynamic equilibrium. Coding and/or algorithm errors can be detected by checking that the input temperature and T-config agree. The effects of system size and continuity of Phi and its first derivative on T-config are also discussed. (C) 1998 American Institute of Physics. [S0021-9606(98)52640-2].