00001 /*---------------------------------------------------------------------------*\ 00002 ========= | 00003 \\ / F ield | OpenFOAM: The Open Source CFD Toolbox 00004 \\ / O peration | 00005 \\ / A nd | Copyright (C) 2008-2010 OpenCFD Ltd. 00006 \\/ M anipulation | 00007 ------------------------------------------------------------------------------- 00008 License 00009 This file is part of OpenFOAM. 00010 00011 OpenFOAM is free software: you can redistribute it and/or modify it 00012 under the terms of the GNU General Public License as published by 00013 the Free Software Foundation, either version 3 of the License, or 00014 (at your option) any later version. 00015 00016 OpenFOAM is distributed in the hope that it will be useful, but WITHOUT 00017 ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or 00018 FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License 00019 for more details. 00020 00021 You should have received a copy of the GNU General Public License 00022 along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>. 00023 00024 Application 00025 mdEquilibrationFoam 00026 00027 Description 00028 Equilibrates and/or preconditions molecular dynamics systems 00029 00030 Usage 00031 - mdEquilibrationFoam [OPTION] 00032 00033 @param -case <dir> \n 00034 Specify the case directory 00035 00036 @param -parallel \n 00037 Run the case in parallel 00038 00039 @param -help \n 00040 Display short usage message 00041 00042 @param -doc \n 00043 Display Doxygen documentation page 00044 00045 @param -srcDoc \n 00046 Display source code 00047 00048 \*---------------------------------------------------------------------------*/ 00049 00050 #include <finiteVolume/fvCFD.H> 00051 #include <molecule/md.H> 00052 00053 int main(int argc, char *argv[]) 00054 { 00055 00056 # include <OpenFOAM/setRootCase.H> 00057 # include <OpenFOAM/createTime.H> 00058 # include <OpenFOAM/createMesh.H> 00059 00060 potential pot(mesh); 00061 00062 moleculeCloud molecules(mesh, pot); 00063 00064 # include <molecule/temperatureAndPressureVariables.H> 00065 00066 # include "readmdEquilibrationDict.H" 00067 00068 label nAveragingSteps = 0; 00069 00070 Info << "\nStarting time loop\n" << endl; 00071 00072 while (runTime.loop()) 00073 { 00074 00075 nAveragingSteps++; 00076 00077 Info << "Time = " << runTime.timeName() << endl; 00078 00079 molecules.evolve(); 00080 00081 # include <molecule/meanMomentumEnergyAndNMols.H> 00082 00083 # include <molecule/temperatureAndPressure.H> 00084 00085 # include <molecule/temperatureEquilibration.H> 00086 00087 runTime.write(); 00088 00089 if (runTime.outputTime()) 00090 { 00091 nAveragingSteps = 0; 00092 } 00093 00094 Info << "ExecutionTime = " << runTime.elapsedCpuTime() << " s" 00095 << " ClockTime = " << runTime.elapsedClockTime() << " s" 00096 << nl << endl; 00097 } 00098 00099 Info << "End\n" << endl; 00100 00101 return 0; 00102 } 00103 00104 // ************************ vim: set sw=4 sts=4 et: ************************ //
