applications/solvers/discreteMethods/molecularDynamics/mdEquilibrationFoam/mdEquilibrationFoam.C

   1 /*---------------------------------------------------------------------------*\
   2  =========                   |
   3  \\      /   F ield          | OpenFOAM: The Open Source CFD Toolbox
   4   \\    /    O peration      |
   5    \\  /     A nd            | Copyright (C) 2008-2009 OpenCFD Ltd.
   6     \\/      M anipulation   |
   7 -------------------------------------------------------------------------------
   8 License
   9     This file is part of OpenFOAM.
  10
  11     OpenFOAM is free software; you can redistribute it and/or modify it
  12     under the terms of the GNU General Public License as published by the
  13     Free Software Foundation; either version 2 of the License, or (at your
  14     option) any later version.
  15
  16     OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
  17     ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
  18     FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
  19     for more details.
  20
  21     You should have received a copy of the GNU General Public License
  22     along with OpenFOAM; if not, write to the Free Software Foundation,
  23     Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
  24
  25 Application
  26     mdEquilibrationFoam
  27
  28 Description
  29     Equilibrates and/or preconditions molecular dynamics systems
  30
  31 \*---------------------------------------------------------------------------*/
  32
  33 #include "fvCFD.H"
  34 #include "md.H"
  35
  36 int main(int argc, char *argv[])
  37 {
  38
  39 #   include "setRootCase.H"
  40 #   include "createTime.H"
  41 #   include "createMesh.H"
  42
  43     potential pot(mesh);
  44
  45     moleculeCloud molecules(mesh, pot);
  46
  47 #   include "temperatureAndPressureVariables.H"
  48
  49 #   include "readmdEquilibrationDict.H"
  50
  51     label nAveragingSteps = 0;
  52
  53     Info << "\nStarting time loop\n" << endl;
  54
  55     while (runTime.loop())
  56     {
  57
  58         nAveragingSteps++;
  59
  60         Info << "Time = " << runTime.timeName() << endl;
  61
  62         molecules.evolve();
  63
  64 #       include "meanMomentumEnergyAndNMols.H"
  65
  66 #       include "temperatureAndPressure.H"
  67
  68 #       include "temperatureEquilibration.H"
  69
  70         runTime.write();
  71
  72         if (runTime.outputTime())
  73         {
  74             nAveragingSteps = 0;
  75         }
  76
  77         Info << "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
  78             << "  ClockTime = " << runTime.elapsedClockTime() << " s"
  79             << nl << endl;
  80     }
  81
  82     Info << "End\n" << endl;
  83
  84     return 0;
  85 }