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Configurational Temperature: Verification of Monte Carlo Simulations

Published

Author(s)

B D. Butler, G Ayton, O G. Jepps, D J. Evans

Abstract

A 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 input to the program and used to accept or reject moves, with the configurational temperature kβTconfig=([δρφ]22ρφ). Here, φ is the potential energy of the system and δρ represents the dimensionless gradient operator over the particle positions ρ. We show, using a simulation of Lennard-Jones particles, that the configurational temperature tracks rapidly and accurately changes made to the input temperature even when the system is not in global thermodynamic equilibrium. When coding and/or algoithmic errors are introduced, we find that Tconfig no longer agrees with the input temperature. The effect of system size and continuity of φ and its derivatives on Tconfig are also discussed.
Citation
Journal of Chemical Physics
Volume
109
Issue
No. 16

Keywords

configurational temperature, Monte Carlo simulation

Citation

Butler, B. , Ayton, G. , Jepps, O. and Evans, D. (1998), Configurational Temperature: Verification of Monte Carlo Simulations, Journal of Chemical Physics (Accessed February 28, 2024)
Created October 1, 1998, Updated February 17, 2017