LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E)

Abstract

A general framework is presented for implementing the constant-energy Dissipative Particle Dynamics (DPD-E) method into the highly scalable Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) simulation software to efficiently model systems under isoenergetic conditions. The current LAMMPS velocity-Verlet (VV) integration scheme for isothermal DPD simulations is extended to the isoenergetic case. A description is given of the implementation of the Shardlow-splitting algorithm (SSA) to enable longer time steps with comparable accuracy. In addition, a description of example benchmark problems is provided, along with a discussion about the tradeoffs between the DPD version of the VV and the SSA integration schemes in terms of performance and stability.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 2014
Accession Number
ADA598945

Entities

People

  • James P Larentzos
  • John K. Brennan
  • Joshua D. Moore
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Algorithms
  • Application Software
  • Coefficients
  • Computer Programs
  • Dynamics
  • Energy
  • Equations
  • Equations Of Motion
  • Heat Capacity
  • Mechanical Energy
  • Military Research
  • Molecular Dynamics
  • Particles
  • Simulations
  • Simulators
  • Splitting

Fields of Study

  • Physics

Readers

  • Fluid Dynamics.
  • Marine Ecological Systems Migration
  • Parallel and Distributed Computing.