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

Monte Carloparallelizationevent chain algorithmfilament bundlessemiflexible 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.

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Cites work

• scientific article; zbMATH DE number 1433426 (Why is no real title available?)
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Cited in

(6)

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

Describes a project that uses

Uses Software

• CUDA
• CGAL

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