Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets
Abstract
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, the method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1214939
- Alternate Identifier(s):
- OSTI ID: 1246351
- Report Number(s):
- LA-UR-15-21704
Journal ID: ISSN 1875-3892; PII: S1875389215007312
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physics Procedia
- Additional Journal Information:
- Journal Volume: 68; Journal Issue: C; Conference: 28th Annual CSP Workshop on “Recent Developments in Computer Simulation Studies in Condensed Matter Physics”, CSP 2015; Journal ID: ISSN 1875-3892
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 99 GENERAL AND MISCELLANEOUS; 97 MATHEMATICS AND COMPUTING; Replica exchange; molecular dynamics; Gibbs sampling; adaptive temperature set; multicanonical; microcanonical temperature; 36 MATERIALS SCIENCE; replica exchange
Citation Formats
Vogel, Thomas, and Perez, Danny. Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets. United States: N. p., 2015.
Web. doi:10.1016/j.phpro.2015.07.121.
Vogel, Thomas, & Perez, Danny. Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets. United States. https://doi.org/10.1016/j.phpro.2015.07.121
Vogel, Thomas, and Perez, Danny. Fri .
"Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets". United States. https://doi.org/10.1016/j.phpro.2015.07.121. https://www.osti.gov/servlets/purl/1214939.
@article{osti_1214939,
title = {Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets},
author = {Vogel, Thomas and Perez, Danny},
abstractNote = {We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, the method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.},
doi = {10.1016/j.phpro.2015.07.121},
journal = {Physics Procedia},
number = C,
volume = 68,
place = {United States},
year = {Fri Aug 28 00:00:00 EDT 2015},
month = {Fri Aug 28 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 3 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble
journal, September 1996
- Hansmann, Ulrich H. E.; Okamoto, Yuko; Eisenmenger, Frank
- Chemical Physics Letters, Vol. 259, Issue 3-4
Feedback-optimized parallel tempering Monte Carlo
journal, March 2006
- Katzgraber, Helmut G.; Trebst, Simon; Huse, David A.
- Journal of Statistical Mechanics: Theory and Experiment, Vol. 2006, Issue 03
Efficient assignment of the temperature set for Parallel Tempering
journal, February 2012
- Guidetti, M.; Rolando, V.; Tripiccione, R.
- Journal of Computational Physics, Vol. 231, Issue 4
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
journal, November 2014
- Ballard, Andrew J.; Wales, David J.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 12
Make Life Simple: Unleash the Full Power of the Parallel Tempering Algorithm
journal, September 2008
- Bittner, Elmar; Nußbaumer, Andreas; Janke, Wolfhard
- Physical Review Letters, Vol. 101, Issue 13
Well-Tempered Metadynamics Converges Asymptotically
journal, June 2014
- Dama, James F.; Parrinello, Michele; Voth, Gregory A.
- Physical Review Letters, Vol. 112, Issue 24
Adaptive biasing force method for scalar and vector free energy calculations
journal, April 2008
- Darve, Eric; Rodríguez-Gómez, David; Pohorille, Andrew
- The Journal of Chemical Physics, Vol. 128, Issue 14
Efficient assignment of the temperature set for Parallel Tempering
journal, February 2012
- Guidetti, M.; Rolando, V.; Tripiccione, R.
- Journal of Computational Physics, Vol. 231, Issue 4
A Review of Monte Carlo Simulations of Polymers with PERM
journal, July 2011
- Hsu, Hsiao-Ping; Grassberger, Peter
- Journal of Statistical Physics, Vol. 144, Issue 3
Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
journal, April 2014
- Junghans, Christoph; Perez, Danny; Vogel, Thomas
- Journal of Chemical Theory and Computation, Vol. 10, Issue 5
Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms
journal, August 2006
- Kim, Jaegil; Straub, John E.; Keyes, Thomas
- Physical Review Letters, Vol. 97, Issue 5
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
journal, February 1992
- Lyubartsev, A. P.; Martsinovski, A. A.; Shevkunov, S. V.
- The Journal of Chemical Physics, Vol. 96, Issue 3
Generalized ensemble and tempering simulations: A unified view
journal, February 2007
- Nadler, Walter; Hansmann, Ulrich H. E.
- Physical Review E, Vol. 75, Issue 2
A temperature predictor for parallel tempering simulations
journal, January 2008
- Patriksson, Alexandra; van der Spoel, David
- Physical Chemistry Chemical Physics, Vol. 10, Issue 15
Optimal allocation of replicas in parallel tempering simulations
journal, January 2005
- Rathore, Nitin; Chopra, Manan; de Pablo, Juan J.
- The Journal of Chemical Physics, Vol. 122, Issue 2
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
journal, March 2001
- Wang, Fugao; Landau, D. P.
- Physical Review Letters, Vol. 86, Issue 10
An embedded-atom potential for the Cu–Ag system
journal, May 2006
- Williams, P. L.; Mishin, Y.; Hamilton, J. C.
- Modelling and Simulation in Materials Science and Engineering, Vol. 14, Issue 5