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Title: A practical guide to replica-exchange Wang—Landau simulations

Abstract

This paper is based on a series of tutorial lectures about the replica-exchange Wang-Landau (REWL) method given at the IX Brazilian Meeting on Simulational Physics (BMSP 2017). It provides a practical guide for the implementation of the method. A complete example code for a model system is available online. In this paper, we discuss the main parallel features of this code after a brief introduction to the REWL algorithm. The tutorial section is mainly directed at users who have written a single-walker Wang–Landau program already but might have just taken their first steps in parallel programming using the Message Passing Interface (MPI). In the last section, we answer "frequently asked questions" from users about the implementation of REWL for different scientific problems.

Authors:
 [1]; ORCiD logo [2];  [3]
  1. University of North Georgia
  2. ORNL
  3. University of Georgia, Athens
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1479789
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Journal Volume: 1012; Conference: IX Brazilian Meeting on Simulational Physics (BMSP 2017) - Natal, , Brazil - 8/21/2017 4:00:00 AM-8/25/2017 4:00:00 AM
Country of Publication:
United States
Language:
English

Citation Formats

Vogel, Thomas, Li, Ying Wai, and Landau, David P. A practical guide to replica-exchange Wang—Landau simulations. United States: N. p., 2018. Web. doi:10.1088/1742-6596/1012/1/012003.
Vogel, Thomas, Li, Ying Wai, & Landau, David P. A practical guide to replica-exchange Wang—Landau simulations. United States. doi:10.1088/1742-6596/1012/1/012003.
Vogel, Thomas, Li, Ying Wai, and Landau, David P. Sun . "A practical guide to replica-exchange Wang—Landau simulations". United States. doi:10.1088/1742-6596/1012/1/012003. https://www.osti.gov/servlets/purl/1479789.
@article{osti_1479789,
title = {A practical guide to replica-exchange Wang—Landau simulations},
author = {Vogel, Thomas and Li, Ying Wai and Landau, David P.},
abstractNote = {This paper is based on a series of tutorial lectures about the replica-exchange Wang-Landau (REWL) method given at the IX Brazilian Meeting on Simulational Physics (BMSP 2017). It provides a practical guide for the implementation of the method. A complete example code for a model system is available online. In this paper, we discuss the main parallel features of this code after a brief introduction to the REWL algorithm. The tutorial section is mainly directed at users who have written a single-walker Wang–Landau program already but might have just taken their first steps in parallel programming using the Message Passing Interface (MPI). In the last section, we answer "frequently asked questions" from users about the implementation of REWL for different scientific problems.},
doi = {10.1088/1742-6596/1012/1/012003},
journal = {},
issn = {1742-6588},
number = ,
volume = 1012,
place = {United States},
year = {2018},
month = {4}
}

Conference:
Other availability
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