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/* |
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* Copyright (c) 2009 The University of Notre Dame. All Rights Reserved. |
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* Copyright (c) 2010 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifdef IS_MPI |
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using namespace OpenMD; |
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– |
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int main(int argc,char* argv[]){ |
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// first things first, all of the initializations |
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initSimError(); // the error handler |
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srand48( 1337 ); // the random number generator. |
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std::string svnrev; |
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//convert a macro from compiler to a string in c++ |
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STR_DEFINE(svnrev, SVN_REV ); |
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std::string revision; |
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if (!svnrev.empty()) { |
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revision.assign(" Revision: " + svnrev); |
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} |
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revision.resize(19,' '); |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif |
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std::cerr << |
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" +-----------------------------------------------------------------------+\n"<< |
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" | ____ __ ___ ____ |\n"<< |
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" | / __ \\____ ___ ____ / |/ // __ \\ The Open Molecular Dynamics |\n"<< |
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" | / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / / Engine (formerly OOPSE). |\n"<< |
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" | / /_/ / /_/ / __/ / / // / / // /_/ / |\n"<< |
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" | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2009 by the |\n"<< |
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" | /_/ University of Notre Dame. |\n"<< |
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" | |\n"<< |
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" | version " << |
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OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << "." << OPENMD_VERSION_TINY << |
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" http://www.openmd.net |\n"<< |
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" | |\n"<< |
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" | OpenMD is an OpenScience project. All source code is available for |\n"<< |
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" | any use whatsoever under a BSD-style license. |\n"<< |
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" | |\n"<< |
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" | Support OpenScience! If you use OpenMD or its source code in your |\n"<< |
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" | research, please cite the appropriate papers when you publish your |\n"<< |
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" | work. Good starting points are: |\n"<< |
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" | |\n"<< |
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" | [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |\n"<< |
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" | [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |\n"<< |
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" | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< |
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" | [4] Vardeman & Gezelter, in progress (2009). |\n"<< |
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" +-----------------------------------------------------------------------+\n"<< |
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" +--------------------------------------------------------------------------+\n"<< |
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" | ____ __ ___ ____ |\n"<< |
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" | / __ \\____ ___ ____ / |/ // __ \\ The Open Molecular Dynamics |\n"<< |
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" | / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / / Engine (formerly OOPSE). |\n"<< |
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" | / /_/ / /_/ / __/ / / // / / // /_/ / |\n"<< |
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" | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2011 by the |\n"<< |
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" | /_/ University of Notre Dame. |\n"<< |
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" | |\n"<< |
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" | version " << |
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OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << revision << |
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" http://www.openmd.net |\n"<< |
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" | |\n"<< |
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" | OpenMD is an OpenScience project. All source code is available for any |\n"<< |
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" | use whatsoever under a BSD-style license. |\n"<< |
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" | |\n"<< |
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" | Support OpenScience! If you use OpenMD or its source code in your |\n"<< |
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" | research, please cite the appropriate papers when you publish your work |\n"<< |
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" | Good starting points are: |\n"<< |
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" | |\n"<< |
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" | [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |\n"<< |
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" | [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |\n"<< |
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" | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< |
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" | [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |\n"<< |
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" | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< |
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" +--------------------------------------------------------------------------+\n"<< |
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"\n"; |
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if( argc < 2 ){ |
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//create simulation model |
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SimCreator creator; |
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SimInfo* info = creator.createSim(argv[1]); |
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Globals* simParams = info->getSimParams(); |
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if (simParams->haveMinimizer() && simParams->haveEnsemble()) { |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (simParams->haveMinimizer()) { |
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//create minimizer |
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Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info); |
