mdEquilibrationFoam.C
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1 /*---------------------------------------------------------------------------*\
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5  \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation
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23 
24 Application
25  mdEquilibrationFoam
26 
27 Description
28  Equilibrates and/or preconditions molecular dynamics systems
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  #include "readmdEquilibrationDict.H"
64 
65  label nAveragingSteps = 0;
66 
67  Info<< "\nStarting time loop\n" << endl;
68 
69  while (runTime.loop())
70  {
71  nAveragingSteps++;
72 
73  Info<< "Time = " << runTime.timeName() << endl;
74 
75  molecules.evolve();
76 
78 
79  #include "temperatureAndPressure.H"
80 
82 
83  runTime.write();
84 
85  if (runTime.outputTime())
86  {
87  nAveragingSteps = 0;
88  }
89 
90  Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
91  << " ClockTime = " << runTime.elapsedClockTime() << " s"
92  << nl << endl;
93  }
94 
95  Info<< "End\n" << endl;
96 
97  return 0;
98 }
99 
100 
101 // ************************************************************************* //
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
Applies temperature control to molecules.
U
Definition: pEqn.H:82