Massively parallelized replica-exchange simulations of polymers on GPUs

DOI10.1016/J.CPC.2011.04.012MaRDI QIDQ1943179zbMATH OpenOpenAlexFDO

Authors Jonathan Gross, Wolfhard Janke, Michael Bachmann

Publication date 15 March 2013

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1107.3490

zbMATH Keywords

parallel temperingCUDAMonte Carlo simulationspolymersGPUstructural transitions

Mathematics Subject Classification ID

Statistical mechanics of polymers (82D60) Numerical algorithms for specific classes of architectures (65Y10)

Abstract: We discuss the advantages of parallelization by multithreading on graphics processing units (GPUs) for parallel tempering Monte Carlo computer simulations of an exemplified bead-spring model for homopolymers. Since the sampling of a large ensemble of conformations is a prerequisite for the precise estimation of statistical quantities such as typical indicators for conformational transitions like the peak structure of the specific heat, the advantage of a strong increase in performance of Monte Carlo simulations cannot be overestimated. Employing multithreading and utilizing the massive power of the large number of cores on GPUs, being available in modern but standard graphics cards, we find a rapid increase in efficiency when porting parts of the code from the central processing unit (CPU) to the GPU.

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Cites work

• Equation of state calculations by fast computing machines
• GPU accelerated Monte Carlo simulation of the 2D and 3D Ising model

Cited in

(10)

• Parallel tempering Monte Carlo simulations of spherical fixed-connectivity model for polymerized membranes
• Langevin dynamics simulations of micromechanics on graphics processors
• Massively parallel multicanonical simulations
• Polymer field-theory simulations on graphics processing units
• Massively parallel Monte Carlo for many-particle simulations on GPUs
• The Metropolis Monte Carlo method with CUDA enabled graphic processing units
• Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors
• GPU implementations of the Bond fluctuation model
• Massively parallel simulations for disordered systems
• GPU accelerated population annealing algorithm

Describes a project that uses

Uses Software

• CUDA

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