User Manual and Source Code for a LAMMPS

Implementation of Constant Energy Dissipative

Particle Dynamics (DPD-E)
by James P. Larentzos, John K. Brennan, Joshua D. Moore, and
William D. Mattson

ARL-SR-290

Approved for public release; distribution is unlimited.

June 2014

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Army Research Laboratory

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ARL-SR-290

June 2014

User Manual and Source Code for a LAMMPS

Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)
James P. Larentzos
Engility Corporation

John K. Brennan, Joshua D. Moore, and William D. Mattson

Weapons and Materials Research Directorate, ARL

Approved for public release; distribution is unlimited.

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User Manual and Source Code for a LAMMPS Implementation of Constant

Energy Dissipative Particle Dynamics (DPD-E)

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6. AUTHOR(S)

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

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U.S. Army Research Laboratory

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Aberdeen Proving Ground, MD 21005-5069

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14. ABSTRACT

A user manual and source code files are provided for the implementation of the constant energy Dissipative Particle Dynamics
method into the highly scalable Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) simulation software.
The current LAMMPS velocity-Verlet (VV) integration scheme is extended to model systems under isoenergetic cases. In
addition, the Shardlow-splitting algorithm is provided as an alternative integration scheme that enables longer time steps with
comparable accuracy to the VV integration scheme.

15. SUBJECT TERMS

Dissipative Particle Dynamics, DPD, Shardlow-splitting algorithm, SSA, constant energy, parallelization
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James P. Larentzos
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ii

Contents

Appendix. Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) User

Manual for Commands Related to the Constant Energy Dissipative Particle Dynamics
(DPD-E) Implementation With the Velocity-Verlet (VV) and VV-Shardlow-Splitting
Algorithm (SSA) Integration Schemes
3
Distribution List

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The constant energy dissipative particle dynamics (DPD-E) method is implemented into the
Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) simulation software to
efficiently model systems under isoenergetic conditions using the current LAMMPS velocityVerlet (VV) integration scheme and the Shardlow-splitting algorithm (SSA). The relevant source
code files that are current with the 7 February 2014 release of LAMMPS are provided, along
with the user manual documentation. The contents of this material are described in detail in U.S.
Army Research Laboratory (ARL) technical report ARL-TR-6863.1
The DPD-E method using the VV and VV-SSA integration schemes has been implemented
within LAMMPS as user packages under the directory src/USER-DPD in the accompanying
compact disc (CD).
The LAMMPS user package USER-DPD can be added to the LAMMPS source files by issuing
the command
make yes-USER-DPD
within the LAMMPS src/ directory. A copy of the modified user manual containing the new
features added to LAMMPS can be found in the appendix, and the source txt, html, tex, and jpg
files can be found within the LAMMPS doc/ and doc/Eqs directory in the accompanying CD.
The full LAMMPS user manual can be found at http://lammps.sandia.gov/doc/Manual.html.

1 Larentzos, J. P.; Brennan, J. K.; Moore, J. D.; Mattson, W. D. LAMMPS Implementation of Constant Energy Dissipative

Particle Dynamics (DPE-E); ARL-TR-6863; U.S. Army Research Laboratory: Aberdeen Proving Ground, March 2014.

INTENTIONALLY LEFT BLANK.

Appendix. Large-Scale Atomic/Molecular Massively Parallel Simulator

(LAMMPS) User Manual for Commands Related to the Constant Energy
Dissipative Particle Dynamics (DPD-E) Implementation With the VelocityVerlet (VV) and VV-Shardlow-Splitting Algorithm (SSA) Integration
Schemes

This appendix appears in its original form, without editorial change.

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