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mdEquilibrationFoam
mdEquilibrationFoam.C
Go to the documentation of this file.
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/*---------------------------------------------------------------------------*\
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========= |
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\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
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\\ / O peration |
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\\ / A nd | Copyright (C) 2008-2010 OpenCFD Ltd.
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\\/ M anipulation |
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-------------------------------------------------------------------------------
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License
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This file is part of OpenFOAM.
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OpenFOAM 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
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
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ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
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FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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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 OpenFOAM. 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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Usage
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- mdEquilibrationFoam [OPTION]
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@param -case <dir> \n
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Specify the case directory
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@param -parallel \n
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Run the case in parallel
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@param -help \n
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Display short usage message
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@param -doc \n
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Display Doxygen documentation page
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@param -srcDoc \n
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Display source code
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\*---------------------------------------------------------------------------*/
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#include <
finiteVolume/fvCFD.H
>
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#include <
molecule/md.H
>
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int
main
(
int
argc,
char
*argv[])
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{
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# include <
OpenFOAM/setRootCase.H
>
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# include <
OpenFOAM/createTime.H
>
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# include <
OpenFOAM/createMesh.H
>
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potential
pot(
mesh
);
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moleculeCloud
molecules(
mesh
, pot);
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# include <
molecule/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 <
molecule/meanMomentumEnergyAndNMols.H
>
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# include <
molecule/temperatureAndPressure.H
>
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# include <
molecule/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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// ************************ vim: set sw=4 sts=4 et: ************************ //