A practical guide to replica-exchange Wang—Landau simulations

Conference · Sun Apr 01 04:00:00 EDT 2018

DOI:https://doi.org/10.1088/1742-6596/1012/1/012003· OSTI ID:1479789

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

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1. University of North Georgia
2. ORNL
3. University of Georgia, Athens

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1479789
• Country of Publication: United States
• Language: English