| 6 |
|
#include <cstring> |
| 7 |
|
#include <mpi.h> |
| 8 |
|
|
| 9 |
+ |
#ifdef PROFILE |
| 10 |
+ |
#include "mdProfile.hpp" |
| 11 |
+ |
#endif // PROFILE |
| 12 |
+ |
|
| 13 |
|
#include "simError.h" |
| 14 |
|
#include "SimSetup.hpp" |
| 15 |
|
#include "SimInfo.hpp" |
| 17 |
|
#include "Integrator.hpp" |
| 18 |
|
#include "Thermo.hpp" |
| 19 |
|
#include "ReadWrite.hpp" |
| 20 |
+ |
#include "OOPSEMinimizer.hpp" |
| 21 |
|
|
| 22 |
|
char* program_name; |
| 23 |
|
using namespace std; |
| 24 |
|
|
| 25 |
|
int main(int argc,char* argv[]){ |
| 26 |
|
|
| 22 |
– |
int i; |
| 23 |
– |
unsigned int n_atoms, eo, xo; |
| 27 |
|
char* in_name; |
| 28 |
|
SimSetup* startMe; |
| 29 |
|
SimInfo* entry_plug; |
| 30 |
< |
|
| 28 |
< |
|
| 30 |
> |
|
| 31 |
|
// first things first, all of the initializations |
| 32 |
|
|
| 33 |
|
MPI_Init( &argc, &argv ); // the MPI communicators |
| 34 |
+ |
|
| 35 |
|
initSimError(); // the error handler |
| 36 |
|
srand48( 1337 ); // the random number generator. |
| 37 |
|
|
| 38 |
+ |
#ifdef PROFILE |
| 39 |
+ |
initProfile(); |
| 40 |
+ |
#endif //profile |
| 41 |
|
|
| 42 |
|
// check command line arguments, and set the input file |
| 43 |
|
|
| 44 |
|
program_name = argv[0]; // save the program name in case we need it |
| 45 |
|
|
| 46 |
|
if( worldRank == 0 ){ |
| 47 |
+ |
std::cerr << |
| 48 |
+ |
"+--------------------------------------------------------------------+\n" << |
| 49 |
+ |
"| ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
| 50 |
+ |
"| / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
| 51 |
+ |
"| / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
| 52 |
+ |
"| / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
| 53 |
+ |
"| \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
| 54 |
+ |
"| http://maul.chem.nd.edu/OOPSE |\n" << |
| 55 |
+ |
"+--------------------------------------------------------------------+\n" << |
| 56 |
+ |
"\n"; |
| 57 |
+ |
|
| 58 |
|
if( argc < 2 ){ |
| 59 |
|
strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" ); |
| 60 |
|
painCave.isFatal = 1; |
| 66 |
|
|
| 67 |
|
strcpy( checkPointMsg, "Successful number of arguments" ); |
| 68 |
|
MPIcheckPoint(); |
| 69 |
< |
|
| 53 |
< |
|
| 69 |
> |
|
| 70 |
|
// create the simulation objects, and get the show on the road |
| 71 |
|
|
| 72 |
|
entry_plug = new SimInfo; |
| 73 |
|
startMe = new SimSetup; |
| 74 |
|
|
| 75 |
|
startMe->setSimInfo( entry_plug ); |
| 76 |
+ |
|
| 77 |
+ |
|
| 78 |
|
startMe->parseFile( in_name ); |
| 79 |
+ |
|
| 80 |
+ |
|
| 81 |
|
startMe->createSim(); |
| 82 |
|
|
| 83 |
|
delete startMe; |
| 84 |
+ |
|
| 85 |
+ |
if (!entry_plug->has_minimizer) |
| 86 |
+ |
entry_plug->the_integrator->integrate(); |
| 87 |
+ |
else |
| 88 |
+ |
entry_plug->the_minimizer->minimize(); |
| 89 |
|
|
| 90 |
< |
entry_plug->the_integrator->integrate(); |
| 91 |
< |
|
| 90 |
> |
#ifdef PROFILE |
| 91 |
> |
writeProfiles(); |
| 92 |
> |
#endif //profile |
| 93 |
> |
|
| 94 |
|
strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
| 95 |
|
MPIcheckPoint(); |
| 96 |
|
|
