Scalable replica-exchange framework for Wang Landau sampling

Journal Article · Wed Jan 01 04:00:00 EST 2014 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

DOI:https://doi.org/10.1103/PhysRevE.90.023302· OSTI ID:1157113

Vogel, Thomas ^[1]; Li, Ying Wai ^[2]; Wuest, Thomas ^[3]; Landau, David P ^[1]

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1. University of Georgia, Athens, GA
2. ORNL
3. Swiss Federal Research Institute, Switzerland

We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we apply it to lattice spin models, the self-assembly process in amphiphilic solutions, and the adsorption of molecules on surfaces. While of general, current interest, the latter phenomena are challenging to study computationally because of multiple structural transitions occurring over a broad temperature range. We show how the parallel framework facilitates simulations of such processes and, without any loss of accuracy or precision, gives a significant speedup and allows for the study of much larger systems and much wider temperature ranges than possible with single-walker methods.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: DOE Office of Science; SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1157113
• Journal Information: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics Journal Issue: 2 Vol. 90; ISSN 1539-3755
• Country of Publication: United States
• Language: English