Parallelized event chain algorithm for dense hard sphere and polymer systems

DOI10.1016/J.JCP.2014.10.059MaRDI QIDQ728820zbMATH OpenOpenAlexFDO

Authors Tobias A. Kampmann, Horst-Holger Boltz, Jan Kierfeld

Publication date 20 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1409.6948

zbMATH Keywords

event chain algorithmfilament bundlesMonte Carloparallelizationsemiflexible polymers

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Statistical mechanics of polymers (82D60)

Abstract: We combine parallelization and cluster Monte Carlo for hard sphere systems and present a parallelized event chain algorithm for the hard disk system in two dimensions. For parallelization we use a spatial partitioning approach into simulation cells. We find that it is crucial for correctness to ensure detailed balance on the level of Monte Carlo sweeps by drawing the starting sphere of event chains within each simulation cell with replacement. We analyze the performance gains for the parallelized event chain and find a criterion for an optimal degree of parallelization. Because of the cluster nature of event chain moves massive parallelization will not be optimal. Finally, we discuss first applications of the event chain algorithm to dense polymer systems, i.e., bundle-forming solutions of attractive semiflexible polymers.

Recommendations

• Event-driven molecular dynamics in parallel.
• Cluster algorithm for hard spheres and related systems
• PDMP characterisation of event-chain Monte Carlo algorithms for particle systems
• Parallel atomistic simulations
• scientific article; zbMATH DE number 2159017

Cites work

• Cluster algorithm for hard spheres and related systems
• Duality mapping and unbinding transitions of semiflexible and directed polymers
• Equation of state calculations by fast computing machines
• General purpose molecular dynamics simulations fully implemented on graphics processing units
• GPU accelerated Monte Carlo simulation of the 2D and 3D Ising model
• scientific article; zbMATH DE number 1433426 (Why is no real title available?)
• Massively parallel Monte Carlo for many-particle simulations on GPUs
• Weak convergence and optimal scaling of random walk Metropolis algorithms

Cited in

(7)

• Event-driven molecular dynamics in parallel.
• Enhanced sampling in simulations of dense systems
• PDMP characterisation of event-chain Monte Carlo algorithms for particle systems
• Cluster algorithm for hard spheres and related systems
• Analysis of an efficient algorithm for the hard-sphere problem
• \textsc{JeLLyFysh}-version1.0 -- a Python application for all-atom event-chain Monte Carlo
• Sampling algorithms in statistical physics: a guide for statistics and machine learning

Describes a project that uses

Uses Software

• CGAL
• CUDA

This page was built for publication: Parallelized event chain algorithm for dense hard sphere and polymer systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q728820)