mdEquilibrationFoam.C

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/*---------------------------------------------------------------------------*\
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 \\      /   F ield          | OpenFOAM: The Open Source CFD Toolbox
  \\    /    O peration      |
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-------------------------------------------------------------------------------
    Copyright (C) 2011-2016 OpenFOAM Foundation
-------------------------------------------------------------------------------
License
    This file is part of OpenFOAM.
 
    OpenFOAM is free software: you can redistribute it and/or modify it
    under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.
 
    OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
    ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
    for more details.
 
    You should have received a copy of the GNU General Public License
    along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
 
Application
    mdEquilibrationFoam
 
Group
    grpDiscreteMethodsSolvers
 
Description
    Solver to equilibrate and/or precondition molecular dynamics systems.
 
\*---------------------------------------------------------------------------*/
 
#include "fvCFD.H"
#include "md.H"
 
int main(int argc, char *argv[])
{
    argList::addNote
    (
        "Equilibrate and/or precondition molecular dynamics systems."
    );
 
    #include "addCheckCaseOptions.H"
    #include "setRootCaseLists.H"
    #include "createTime.H"
    #include "createMesh.H"
 
    // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
    Info<< "\nReading field U\n" << endl;
    volVectorField U
    (
        IOobject
        (
            "U",
            runTime.timeName(),
            mesh,
            IOobject::MUST_READ,
            IOobject::AUTO_WRITE
        ),
        mesh
    );
 
    potential pot(mesh);
 
    moleculeCloud molecules(mesh, pot);
 
    #include "temperatureAndPressureVariables.H"
 
    #include "readmdEquilibrationDict.H"
 
    label nAveragingSteps = 0;
 
    Info<< "\nStarting time loop\n" << endl;
 
    while (runTime.loop())
    {
        nAveragingSteps++;
 
        Info<< "Time = " << runTime.timeName() << endl;
 
        molecules.evolve();
 
        #include "meanMomentumEnergyAndNMols.H"
 
        #include "temperatureAndPressure.H"
 
        #include "temperatureEquilibration.H"
 
        runTime.write();
 
        if (runTime.writeTime())
        {
            nAveragingSteps = 0;
        }
 
        runTime.printExecutionTime(Info);
    }
 
    Info<< "End\n" << endl;
 
    return 0;
}
 
 
// ************************************************************************* //