mdFoam.C
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1 /*---------------------------------------------------------------------------*\
2  ========= |
3  \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
4  \\ / O peration |
5  \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation
6  \\/ M anipulation |
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10 
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23 
24 Application
25  mdFoam
26 
27 Description
28  Molecular dynamics solver for fluid dynamics
29 
30 \*---------------------------------------------------------------------------*/
31 
32 #include "fvCFD.H"
33 #include "md.H"
34 
35 int main(int argc, char *argv[])
36 {
37  #include "setRootCase.H"
38  #include "createTime.H"
39  #include "createMesh.H"
40 
41  // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
42 
43  Info<< "\nReading field U\n" << endl;
45  (
46  IOobject
47  (
48  "U",
49  runTime.timeName(),
50  mesh,
51  IOobject::MUST_READ,
52  IOobject::AUTO_WRITE
53  ),
54  mesh
55  );
56 
57  potential pot(mesh);
58 
59  moleculeCloud molecules(mesh, pot);
60 
62 
63  label nAveragingSteps = 0;
64 
65  Info<< "\nStarting time loop\n" << endl;
66 
67  while (runTime.loop())
68  {
69  nAveragingSteps++;
70 
71  Info<< "Time = " << runTime.timeName() << endl;
72 
73  molecules.evolve();
74 
76 
77  #include "temperatureAndPressure.H"
78 
79  runTime.write();
80 
81  if (runTime.outputTime())
82  {
83  nAveragingSteps = 0;
84  }
85 
86  Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
87  << " ClockTime = " << runTime.elapsedClockTime() << " s"
88  << nl << endl;
89  }
90 
91  Info<< "End\n" << endl;
92 
93  return 0;
94 }
95 
96 
97 // ************************************************************************* //
Calculates and prints the mean momentum and energy in the system and the number of molecules...
intWM_LABEL_SIZE_t label
A label is an int32_t or int64_t as specified by the pre-processor macro WM_LABEL_SIZE.
Definition: label.H:59
Provides accumulation variables for temperatureAndPressure.H.
messageStream Info
dynamicFvMesh & mesh
static const char nl
Definition: Ostream.H:260
Ostream & endl(Ostream &os)
Add newline and flush stream.
Definition: Ostream.H:251
Accumulates values for temperature and pressure measurement, and calculates and outputs the average v...
virtual Ostream & write(const token &)=0
Write next token to stream.
GeometricField< vector, fvPatchField, volMesh > volVectorField
Definition: volFieldsFwd.H:55
int main(int argc, char *argv[])
Definition: postCalc.C:54
U
Definition: pEqn.H:82