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/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
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 "fvCFD.H"
#include "md.H"
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.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;
}
Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
<< " ClockTime = " << runTime.elapsedClockTime() << " s"
<< nl << endl;
}
Info<< "End\n" << endl;
return 0;
}
// ************************************************************************* //
|
