# | Line 6 | Line 6 | |
---|---|---|
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" | |
# | Line 19 | Line 23 | int main(int argc,char* argv[]){ | |
23 | ||
24 | int main(int argc,char* argv[]){ | |
25 | ||
22 | – | int i; |
23 | – | unsigned int n_atoms, eo, xo; |
26 | char* in_name; | |
27 | SimSetup* startMe; | |
28 | SimInfo* entry_plug; | |
# | Line 29 | Line 31 | int main(int argc,char* argv[]){ | |
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 | ||
# | Line 57 | Line 63 | int main(int argc,char* argv[]){ | |
63 | startMe = new SimSetup; | |
64 | ||
65 | startMe->setSimInfo( entry_plug ); | |
66 | + | |
67 | + | |
68 | startMe->parseFile( in_name ); | |
69 | + | |
70 | + | |
71 | startMe->createSim(); | |
72 | ||
73 | delete startMe; | |
74 | + | |
75 | ||
76 | entry_plug->the_integrator->integrate(); | |
77 | ||
78 | + | #ifdef PROFILE |
79 | + | writeProfiles(); |
80 | + | #endif //profile |
81 | + | |
82 | strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); | |
83 | MPIcheckPoint(); | |
84 |
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