Configurational Temperature: Verification of Monte Carlo Simulations

Published

October 1, 1998

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 k_βT_config=([δ_ρφ]²/δ²_ρφ). Here, φ is the potential energy of the system and δ_ρ 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 T_config no longer agrees with the input temperature. The effect of system size and continuity of φ and its derivatives on T_config are also discussed.

Citation

Journal of Chemical Physics

Volume

109

Issue

No. 16

Pub Type

Journals

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 March 6, 2025)