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#include <iostream> |
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#include <fstream> |
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#include <cstdlib> |
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#include <cmath> |
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#include <cstring> |
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|
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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#ifdef PROFILE |
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#include "mdProfile.hpp" |
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#endif // PROFILE |
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|
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#include "simError.h" |
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#include "SimSetup.hpp" |
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#include "SimInfo.hpp" |
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#include "Atom.hpp" |
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#include "Integrator.hpp" |
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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "OOPSEMinimizer.hpp" |
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|
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char* program_name; |
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using namespace std; |
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|
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int main(int argc,char* argv[]){ |
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|
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char* in_name; |
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SimSetup* startMe; |
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SimInfo* entry_plug; |
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|
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// first things first, all of the initializations |
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|
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#ifdef IS_MPI |
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MPI_Init( &argc, &argv ); // the MPI communicators |
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#endif |
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|
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initSimError(); // the error handler |
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srand48( 1337 ); // the random number generator. |
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|
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#ifdef PROFILE |
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initProfile(); |
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#endif //profile |
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|
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// check command line arguments, and set the input file |
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|
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program_name = argv[0]; // save the program name in case we need it |
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|
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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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" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
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" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
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" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
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" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
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" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
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" | http://www.oopse.org |\n" << |
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" | |\n" << |
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" | OOPSE is an OpenScience project. All source code is available for |\n" << |
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" | any use subject to only one condition: |\n" << |
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" | |\n" << |
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" | Any published work resulting from the use of this code must cite the |\n" << |
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" | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
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" | C. J. Fennell, and J. D. Gezelter, |\n" << |
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" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
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" +----------------------------------------------------------------------+\n" << |
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"\n"; |
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|
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if( argc < 2 ){ |
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strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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#endif |
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|
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in_name = argv[1]; |
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Successful number of arguments" ); |
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MPIcheckPoint(); |
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#endif |
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|
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// create the simulation objects, and get the show on the road |
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|
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entry_plug = new SimInfo(); |
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startMe = new SimSetup(); |
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|
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startMe->setSimInfo( entry_plug ); |
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|
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#ifdef PROFILE |
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startProfile( pro1 ); |
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#endif //profile |
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|
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startMe->parseFile( in_name ); |
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|
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#ifdef PROFILE |
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endProfile( pro1 ); |
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|
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startProfile( pro2 ); |
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#endif //profile |
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|
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startMe->createSim(); |
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delete startMe; |
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|
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#ifdef PROFILE |
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endProfile( pro2 ); |
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|
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startProfile( pro3 ); |
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#endif //profile |
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|
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if (!entry_plug->has_minimizer) |
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entry_plug->the_integrator->integrate(); |
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else |
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entry_plug->the_minimizer->minimize(); |
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#ifdef PROFILE |
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endProfile( pro3 ); |
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|
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writeProfiles(); |
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#endif //profile |
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
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MPIcheckPoint(); |
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|
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MPI_Finalize(); |
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#endif |
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|
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return 0 ; |
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} |
