mdEquilibrationFoam.C

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/*---------------------------------------------------------------------------*\
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-------------------------------------------------------------------------------
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
 
Description
    Solver to equilibrate and/or precondition molecular dynamics systems.
 
\*---------------------------------------------------------------------------*/
 
#include "argList.H"
#include "moleculeCloud.H"
 
using namespace Foam;
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
int main(int argc, char *argv[])
{
    #include "setRootCase.H"
    #include "createTime.H"
    #include "createMesh.H"
 
    // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
    Info<< "\nReading field U\n" << endl;
    volVectorField U
    (
        IOobject
        (
            "U",
            runTime.name(),
            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.userTimeName() << endl;
 
        molecules.evolve();
 
        #include "meanMomentumEnergyAndNMols.H"
 
        #include "temperatureAndPressure.H"
 
        #include "temperatureEquilibration.H"
 
        runTime.write();
 
        if (runTime.writeTime())
        {
            nAveragingSteps = 0;
        }
 
        Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
            << "  ClockTime = " << runTime.elapsedClockTime() << " s"
            << nl << endl;
    }
 
    Info<< "End\n" << endl;
 
    return 0;
}
 
 
// ************************************************************************* //