Method of information entropy for convergence assessment of molecular dynamics simulations

Talaat, Khaled; Cowen, Benjamin; Anderoglu, Osman

doi:10.1063/5.0019078

Method of information entropy for convergence assessment of molecular dynamics simulations

Journal Article · Mon Oct 05 00:00:00 EDT 2020 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0019078· OSTI ID:1691442

^[1]; ^[2]; Anderoglu, Osman ^[1]

Univ. of New Mexico, Albuquerque, NM (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. Here, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated multidimensional fields such as the temperature field in a discrete spatial domain. It is demonstrated in this work that monitoring the information entropy of the atom position matrix provides a clear indicator of reaching steady state in radiation damage simulations, non-equilibrium molecular dynamics thermal conductivity computations, and simulations of Poiseuille and Couette flow in nanochannels. A main advantage of the present technique is that it is non-local and relies on fundamental quantities available in all molecular dynamics simulations. Unlike monitoring average temperature, the technique is applicable to simulations that conserve total energy such as reverse non-equilibrium molecular dynamics thermal conductivity computations and to simulations where energy dissipates through a boundary as in radiation damage simulations. The method is applied to simulations of iron using the Tersoff/ZBL splined potential, silicon using the Stillinger–Weber potential, and to Lennard–Jones fluid. Its applicability to both solids and fluids shows that the technique has potential for generalization to other areas in molecular dynamics.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525; NE0008789

OSTI ID:: 1691442

Alternate ID(s):: OSTI ID: 1670474

Report Number(s):: SAND--2020-10871J; 691251

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 13 Vol. 128; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Method of information entropy for convergence assessment of molecular dynamics simulations

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