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

Report No. ARL-TR-6863
Authors: James P. Larentzos; John K. Brennan; Joshua D. Moore; William D. Mattson
Date/Pages: March 2014; 44 pages
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.
Distribution: Approved for public release
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Last Update / Reviewed: March 1, 2014