mdEquilibrationFoam.C
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1/*---------------------------------------------------------------------------*\
2 ========= |
3 \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
4 \\ / O peration |
5 \\ / A nd |
6 \\/ M anipulation |
7-------------------------------------------------------------------------------
8 Copyright (C) 2011-2016 OpenFOAM Foundation
9-------------------------------------------------------------------------------
10License
11 This file is part of OpenFOAM.
12
13 OpenFOAM is free software: you can redistribute it and/or modify it
14 under the terms of the GNU General Public License as published by
15 the Free Software Foundation, either version 3 of the License, or
16 (at your option) any later version.
17
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19 ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
20 FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
21 for more details.
22
23 You should have received a copy of the GNU General Public License
24 along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
25
26Application
27 mdEquilibrationFoam
28
29Group
30 grpDiscreteMethodsSolvers
31
32Description
33 Solver to equilibrate and/or precondition molecular dynamics systems.
34
35\*---------------------------------------------------------------------------*/
36
37#include "fvCFD.H"
38#include "md.H"
39
40int main(int argc, char *argv[])
41{
42 argList::addNote
43 (
44 "Equilibrate and/or precondition molecular dynamics systems."
45 );
46
47 #include "addCheckCaseOptions.H"
48 #include "setRootCaseLists.H"
49 #include "createTime.H"
50 #include "createMesh.H"
51
52 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
53
54 Info<< "\nReading field U\n" << endl;
56 (
57 IOobject
58 (
59 "U",
60 runTime.timeName(),
61 mesh,
62 IOobject::MUST_READ,
63 IOobject::AUTO_WRITE
64 ),
65 mesh
66 );
67
68 potential pot(mesh);
69
70 moleculeCloud molecules(mesh, pot);
71
73
75
76 label nAveragingSteps = 0;
77
78 Info<< "\nStarting time loop\n" << endl;
79
80 while (runTime.loop())
81 {
82 nAveragingSteps++;
83
84 Info<< "Time = " << runTime.timeName() << endl;
85
86 molecules.evolve();
87
89
91
93
94 runTime.write();
95
96 if (runTime.writeTime())
97 {
98 nAveragingSteps = 0;
99 }
100
101 runTime.printExecutionTime(Info);
102 }
103
104 Info<< "End\n" << endl;
105
106 return 0;
107}
108
109
110// ************************************************************************* //
Required Classes.
U
Definition: pEqn.H:72
dynamicFvMesh & mesh
engineTime & runTime
Required Variables.
Calculates and prints the mean momentum and energy in the system and the number of molecules.
GeometricField< vector, fvPatchField, volMesh > volVectorField
Definition: volFieldsFwd.H:83
messageStream Info
Information stream (stdout output on master, null elsewhere)
Ostream & endl(Ostream &os)
Add newline and flush stream.
Definition: Ostream.H:372
Provides accumulation variables for temperatureAndPressure.H.
Accumulates values for temperature and pressure measurement, and calculates and outputs the average v...
Applies temperature control to molecules.