A generic, hierarchical framework for massively parallel Wang Landau sampling

Vogel, Thomas; Li, Ying Wai; Wuest, Thomas; Landau, David P

doi:10.1103/PhysRevLett.110.210603

Title: A generic, hierarchical framework for massively parallel Wang Landau sampling

Journal Article · Tue Jan 01 00:00:00 EST 2013 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.110.210603· OSTI ID:1092241

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

University of Georgia, Athens, GA
ORNL
Swiss Federal Research Institute, Switzerland

We introduce a parallel Wang Landau method based on the replica-exchange framework for Monte Carlo simulations. To demonstrate its advantages and general applicability for simulations of com- plex systems, we apply it to the self-assembly process in amphiphilic solutions and to lattice protein adsorption. Without loss of accuracy, the method gives significant speed-up on small architectures like multi-core processors, and should be beneficial for petaflop machines.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 1092241

Journal Information:: Physical Review Letters, Vol. 110, Issue 21; ISSN 0031-9007

Country of Publication:: United States

Language:: English

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