--- trunk/src/applications/openmd/openmd.cpp 2012/09/10 18:38:44 1796 +++ trunk/src/applications/openmd/openmd.cpp 2015/03/03 17:02:20 2064 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). @@ -50,6 +50,7 @@ #include #include "utils/simError.h" #include "utils/CaseConversion.hpp" +#include "utils/Revision.hpp" #include "brains/Register.hpp" #include "brains/SimCreator.hpp" #include "brains/SimInfo.hpp" @@ -72,15 +73,15 @@ int main(int argc, char* argv[]){ // first things first, all of the initializations #ifdef IS_MPI - MPI::Init( argc, argv ); // the MPI communicators + MPI_Init( &argc, &argv ); // the MPI communicators #endif initSimError(); // the error handler //srand48( 1337 ); // the random number generator. - std::string svnrev; + std::string svnrev(g_REVISION, strnlen(g_REVISION, 20)); //convert a macro from compiler to a string in c++ - STR_DEFINE(svnrev, SVN_REV ); + //STR_DEFINE(svnrev, SVN_REV ); std::string revision; @@ -99,26 +100,27 @@ int main(int argc, char* argv[]){ " | / __ \\____ ___ ____ / |/ // __ \\ The Open Molecular Dynamics |\n"<< " | / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / / Engine (formerly OOPSE). |\n"<< " | / /_/ / /_/ / __/ / / // / / // /_/ / |\n"<< - " | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2012 by the |\n"<< + " | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2015 by the |\n"<< " | /_/ University of Notre Dame. |\n"<< " | |\n"<< " | version " << OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << revision << - " http://www.openmd.net |\n"<< + " http://www.openmd.org |\n"<< " | |\n"<< " | OpenMD is an OpenScience project. All source code is available for any |\n"<< " | use whatsoever under a BSD-style license. |\n"<< " | |\n"<< " | Support OpenScience! If you use OpenMD or its source code in your |\n"<< - " | research, please cite the appropriate papers when you publish your work |\n"<< - " | Good starting points are: |\n"<< + " | research, please cite the appropriate papers when you publish your work. |\n"<< + " | Good starting points for code and simulation methodology are: |\n"<< " | |\n"<< " | [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |\n"<< " | [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |\n"<< - " | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< - " | [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |\n"<< - " | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< - " | [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |\n"<< + " | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |\n"<< + " | [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< + " | [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |\n"<< + " | [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141 134109 (2014). |\n"<< + " | [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141 134110 (2014). |\n"<< " +--------------------------------------------------------------------------+\n"<< "\n"; @@ -229,7 +231,7 @@ int main(int argc, char* argv[]){ errorCheckPoint(); #ifdef IS_MPI - MPI::Finalize(); + MPI_Finalize(); #endif return 0 ;