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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14552 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-04 20:39:00 +00:00
parent 6b593f0c91
commit b2d417f5d7
19 changed files with 12 additions and 64 deletions
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4
src/USER-DPD/README
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@ -1,7 +1,7 @@
This package implements the dissipative particle dynamics (DPD) method This package implements the dissipative particle dynamics (DPD) method
under isothermal, isoenergetic, isobaric and isenthalpic conditions. under isothermal, isoenergetic, isobaric and isenthalpic conditions.
The DPD equations of motion are integrated through the Shardlow The DPD equations of motion are integrated efficiently through the
splitting algorithm. Shardlow splitting algorithm.
Currently, the package has the following features: Currently, the package has the following features:

2
src/USER-DPD/atom_vec_dpd.cpp
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------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <stdlib.h> #include <stdlib.h>

4
src/USER-DPD/atom_vec_dpd.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef ATOM_CLASS #ifdef ATOM_CLASS
AtomStyle(dpd,AtomVecDPD) AtomStyle(dpd,AtomVecDPD)

2
src/USER-DPD/compute_dpd.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <mpi.h> #include <mpi.h>

4
src/USER-DPD/compute_dpd.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS #ifdef COMPUTE_CLASS
ComputeStyle(dpd,ComputeDpd) ComputeStyle(dpd,ComputeDpd)

2
src/USER-DPD/compute_dpd_atom.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "math.h" #include "math.h"

4
src/USER-DPD/compute_dpd_atom.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS #ifdef COMPUTE_CLASS
ComputeStyle(dpd/atom,ComputeDpdAtom) ComputeStyle(dpd/atom,ComputeDpdAtom)

2
src/USER-DPD/fix_eos_cv.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <stdlib.h> #include <stdlib.h>

4
src/USER-DPD/fix_eos_cv.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS
FixStyle(eos/cv,FixEOScv) FixStyle(eos/cv,FixEOScv)

2
src/USER-DPD/fix_eos_table.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <stdlib.h> #include <stdlib.h>

4
src/USER-DPD/fix_eos_table.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS
FixStyle(eos/table,FixEOStable) FixStyle(eos/table,FixEOStable)

3
src/USER-DPD/fix_shardlow.cpp
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@ -13,7 +13,8 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing authors: Contributing authors:
James Larentzos and Timothy I. Mattox (Engility Corporation) James Larentzos (U.S. Army Research Laboratory)
and Timothy I. Mattox (Engility Corporation)
Martin Lisal (Institute of Chemical Process Fundamentals Martin Lisal (Institute of Chemical Process Fundamentals
of the Czech Academy of Sciences and J. E. Purkinje University) of the Czech Academy of Sciences and J. E. Purkinje University)

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src/USER-DPD/fix_shardlow.h
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@ -11,27 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors:
James Larentzos and Timothy I. Mattox (Engility Corporation)
Martin Lisal (Institute of Chemical Process Fundamentals
of the Czech Academy of Sciences and J. E. Purkinje University)
John Brennan, Joshua Moore and William Mattson (Army Research Lab)
Please cite the related publications:
J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson,
"Parallel implementation of isothermal and isoenergetic Dissipative
Particle Dynamics using Shardlow-like splitting algorithms",
Computer Physics Communications, 2014, 185, pp 1987--1998.
M. Lisal, J. K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics
at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using
Shardlow-like splitting algorithms", Journal of Chemical Physics, 2011,
135, 204105.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS #ifdef FIX_CLASS
FixStyle(shardlow,FixShardlow) FixStyle(shardlow,FixShardlow)

2
src/USER-DPD/pair_dpd_conservative.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <math.h> #include <math.h>

4
src/USER-DPD/pair_dpd_conservative.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
PairStyle(dpd/conservative,PairDPDconservative) PairStyle(dpd/conservative,PairDPDconservative)

2
src/USER-DPD/pair_dpd_fdt.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <math.h> #include <math.h>

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src/USER-DPD/pair_dpd_fdt.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
PairStyle(dpd/fdt,PairDPDfdt) PairStyle(dpd/fdt,PairDPDfdt)

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src/USER-DPD/pair_dpd_fdt_energy.cpp
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------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation) Contributing author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <math.h> #include <math.h>

4
src/USER-DPD/pair_dpd_fdt_energy.h
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: James Larentzos (Engility Corporation)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS #ifdef PAIR_CLASS
PairStyle(dpd/fdt/energy,PairDPDfdtEnergy) PairStyle(dpd/fdt/energy,PairDPDfdtEnergy)