FreeFOAM The Cross-Platform CFD Toolkit
mdEquilibrationFoam.C
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1 /*---------------------------------------------------------------------------*\
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3  \\ / F ield | OpenFOAM: The Open Source CFD Toolbox
4  \\ / O peration |
5  \\ / A nd | Copyright (C) 2008-2010 OpenCFD Ltd.
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13  the Free Software Foundation, either version 3 of the License, or
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21  You should have received a copy of the GNU General Public License
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23 
24 Application
25  mdEquilibrationFoam
26 
27 Description
28  Equilibrates and/or preconditions molecular dynamics systems
29 
30 Usage
31  - mdEquilibrationFoam [OPTION]
32 
33  @param -case <dir> \n
34  Specify the case directory
35 
36  @param -parallel \n
37  Run the case in parallel
38 
39  @param -help \n
40  Display short usage message
41 
42  @param -doc \n
43  Display Doxygen documentation page
44 
45  @param -srcDoc \n
46  Display source code
47 
48 \*---------------------------------------------------------------------------*/
49 
50 #include <finiteVolume/fvCFD.H>
51 #include <molecule/md.H>
52 
53 int main(int argc, char *argv[])
54 {
55 
56 # include <OpenFOAM/setRootCase.H>
57 # include <OpenFOAM/createTime.H>
58 # include <OpenFOAM/createMesh.H>
59 
60  potential pot(mesh);
61 
62  moleculeCloud molecules(mesh, pot);
63 
65 
66 # include "readmdEquilibrationDict.H"
67 
68  label nAveragingSteps = 0;
69 
70  Info << "\nStarting time loop\n" << endl;
71 
72  while (runTime.loop())
73  {
74 
75  nAveragingSteps++;
76 
77  Info << "Time = " << runTime.timeName() << endl;
78 
79  molecules.evolve();
80 
82 
84 
86 
87  runTime.write();
88 
89  if (runTime.outputTime())
90  {
91  nAveragingSteps = 0;
92  }
93 
94  Info << "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
95  << " ClockTime = " << runTime.elapsedClockTime() << " s"
96  << nl << endl;
97  }
98 
99  Info << "End\n" << endl;
100 
101  return 0;
102 }
103 
104 // ************************ vim: set sw=4 sts=4 et: ************************ //