Massively parallel multicanonical simulations

Abstract

Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free- energy landscapes. As Markov chain methods, they are inherently serial computationally. It was demonstrated recently, however, that a combination of independent simulations that communicate weight updates at variable intervals allows for the efficient utilization of parallel computational resources for multicanonical simulations. Implementing this approach for the many-thread architecture provided by current generations of graphics processing units (GPUs), we show how it can be efficiently employed with of the order of $10^4$ parallel walkers and beyond, thus constituting a versatile tool for Monte Carlo simulations in the era of massively parallel computing. We provide the fully documented source code for the approach applied to the paradigmatic example of the two-dimensional Ising model as starting point and reference for practitioners in the field.

source code available at https://github.com/CQT-Leipzig/cudamuca

References in corpus (11)

• Multi-GPU Accelerated Multi-Spin Monte Carlo Simulations of the 2D Ising Model
• Simulating spin models on GPU
• Random number generators for massively parallel simulations on GPU
• Scaling and universality in the phase diagram of the 2D Blume-Capel model
• Parallel multicanonical study of the three-dimensional Blume-Capel model
• Canonical free-energy barrier of particle and polymer cluster formation
• Aggregation of theta-polymers in spherical confinement
• Simulating flexible polymers in a potential of randomly distributed hard disks
• Generalized-ensemble simulations and cluster algorithms
• PHAST: Protein-like heteropolymer analysis by statistical thermodynamics
• Effect of grafting on the binding transition of two flexible polymers

Cited by in corpus (15)

• GPU accelerated population annealing algorithm
• Universality from disorder in the random-bond Blume-Capel model
• Estimating the Density of States of Frustrated Spin Systems
• Tricriticality and finite-size scaling in the triangular Blume-Capel ferromagnet
• Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids
• Two-dimensional dilute Baxter-Wu model: Transition order and universality
• Histogram-Free Multicanonical Monte Carlo Sampling to Calculate the Density of States
• Multicanonical simulations of the 2D spin-$1$ Baxter-Wu model in a crystal field
• Flat histogram method comparison on 2D Ising Model
• Massively parallel simulations for disordered systems
• Quasi-exact ground-state algorithm for the random-field Potts model
• The Droplet Formation-Dissolution Transition in Different Ensembles: Finite-Size Scaling from Two Perspectives
• Optimal parallelisation strategies for flat histogram Monte Carlo sampling
• Universality in the two-dimensional dilute Baxter-Wu model
• Accelerating Multicanonical Sampling with Irreversibility