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#include <cmath> |
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#include <cstring> |
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#include <mpi.h> |
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#include <mpi++.h> |
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#ifdef PROFILE |
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#include "mdProfile.hpp" |
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#endif // PROFILE |
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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 "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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char* program_name; |
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using namespace std; |
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int main(int argc,char* argv[]){ |
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int i; |
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unsigned int n_atoms, eo, xo; |
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char* in_name; |
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SimSetup* startMe; |
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SimInfo* entry_plug; |
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// first things first, all of the initializations |
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MPI_Init( &argc, &argv ); // the MPI communicators |
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initSimError(); // the error handler |
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srand48( 1337 ); // the random number generator. |
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#ifdef PROFILE |
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initProfile(); |
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#endif //profile |
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// check command line arguments, and set the input file |
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strcpy( checkPointMsg, "Successful number of arguments" ); |
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MPIcheckPoint(); |
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// create the simulation objects, and get the show on the road |
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entry_plug = new SimInfo; |
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startMe = new SimSetup; |
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startMe->setSimInfo( entry_plug ); |
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startMe->parseFile( in_name ); |
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startMe->createSim(); |
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delete startMe; |
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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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entry_plug->the_integrator->integrate(); |
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#ifdef PROFILE |
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writeProfiles(); |
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#endif //profile |
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strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
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MPIcheckPoint(); |
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