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Title: Scalable replica-exchange framework for Wang Landau sampling

Abstract

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.

Authors:
 [1];  [2];  [3];  [1]
  1. University of Georgia, Athens, GA
  2. ORNL
  3. Swiss Federal Research Institute, Switzerland
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1157113
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Additional Journal Information:
Journal Volume: 90; Journal Issue: 2; Journal ID: ISSN 1539-3755
Country of Publication:
United States
Language:
English

Citation Formats

Vogel, Thomas, Li, Ying Wai, Wuest, Thomas, and Landau, David P. Scalable replica-exchange framework for Wang Landau sampling. United States: N. p., 2014. Web. doi:10.1103/PhysRevE.90.023302.
Vogel, Thomas, Li, Ying Wai, Wuest, Thomas, & Landau, David P. Scalable replica-exchange framework for Wang Landau sampling. United States. doi:10.1103/PhysRevE.90.023302.
Vogel, Thomas, Li, Ying Wai, Wuest, Thomas, and Landau, David P. Wed . "Scalable replica-exchange framework for Wang Landau sampling". United States. doi:10.1103/PhysRevE.90.023302.
@article{osti_1157113,
title = {Scalable replica-exchange framework for Wang Landau sampling},
author = {Vogel, Thomas and Li, Ying Wai and Wuest, Thomas and Landau, David P},
abstractNote = {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.},
doi = {10.1103/PhysRevE.90.023302},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
issn = {1539-3755},
number = 2,
volume = 90,
place = {United States},
year = {2014},
month = {1}
}

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