84 lines
2.2 KiB
C
84 lines
2.2 KiB
C
/*---------------------------------------------------------------------------*\
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========= |
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\\ / F ield | foam-extend: Open Source CFD
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\\ / O peration |
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\\ / A nd | For copyright notice see file Copyright
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\\/ M anipulation |
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-------------------------------------------------------------------------------
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License
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This file is part of foam-extend.
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foam-extend is free software: you can redistribute it and/or modify it
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under the terms of the GNU General Public License as published by the
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Free Software Foundation, either version 3 of the License, or (at your
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option) any later version.
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foam-extend is distributed in the hope that it will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with foam-extend. If not, see <http://www.gnu.org/licenses/>.
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Application
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mdEquilibrationFoam
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Description
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Equilibrates and/or preconditions molecular dynamics systems
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\*---------------------------------------------------------------------------*/
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#include "fvCFD.H"
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#include "md.H"
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int main(int argc, char *argv[])
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{
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# include "setRootCase.H"
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# include "createTime.H"
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# include "createMesh.H"
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potential pot(mesh);
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moleculeCloud molecules(mesh, pot);
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# include "temperatureAndPressureVariables.H"
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# include "readmdEquilibrationDict.H"
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label nAveragingSteps = 0;
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Info << "\nStarting time loop\n" << endl;
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while (runTime.loop())
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{
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nAveragingSteps++;
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Info << "Time = " << runTime.timeName() << endl;
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molecules.evolve();
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# include "meanMomentumEnergyAndNMols.H"
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# include "temperatureAndPressure.H"
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# include "temperatureEquilibration.H"
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runTime.write();
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if (runTime.outputTime())
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{
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nAveragingSteps = 0;
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}
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Info << "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
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<< " ClockTime = " << runTime.elapsedClockTime() << " s"
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<< nl << endl;
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}
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Info << "End\n" << endl;
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return 0;
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}
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