# | Line 3 | Line 3 | |
---|---|---|
3 | #include <cstdlib> | |
4 | #include <cmath> | |
5 | #include <cstring> | |
6 | + | // #include <mpi.h> |
7 | ||
8 | + | #include "simError.h" |
9 | + | #include "SimSetup.hpp" |
10 | + | #include "SimInfo.hpp" |
11 | + | #include "Atom.hpp" |
12 | + | #include "Integrator.hpp" |
13 | + | #include "Thermo.hpp" |
14 | + | #include "ReadWrite.hpp" |
15 | ||
8 | – | #include "../../inc/SimSetup.hpp" |
9 | – | #include "../../inc/SimInfo.hpp" |
10 | – | #include "../../inc/Atom.hpp" |
11 | – | #include "../../inc/Integrator.hpp" |
12 | – | #include "../../inc/Thermo.hpp" |
13 | – | #include "../../inc/ReadWrite.hpp" |
14 | – | |
16 | char* program_name; | |
17 | using namespace std; | |
18 | ||
# | Line 36 | Line 37 | int main(int argc,char* argv[]){ | |
37 | int n_LRI; | |
38 | int n_exclude; | |
39 | ||
40 | + | // first things first, all of the initializations |
41 | ||
42 | < | srand48( 1337 ); // initialize the random number generator. |
42 | > | MPI_Init( &argc, &argv ); // the MPI communicators |
43 | > | initSimError(); // the error handler |
44 | > | srand48( 1337 ); // the random number generator. |
45 | ||
46 | ||
47 | < | program_name = argv[0]; /*save the program name in case we need it*/ |
44 | < | if( argc < 2 ){ |
45 | < | cerr<< "Error, bass file is needed to run.\n"; |
46 | < | exit(8); |
47 | < | } |
47 | > | // check command line arguments, and set the input file |
48 | ||
49 | + | program_name = argv[0]; // save the program name in case we need it |
50 | ||
51 | + | if( worldRank == 0 ){ |
52 | + | if( argc < 2 ){ |
53 | + | strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" ); |
54 | + | painCave.isFatal = 1; |
55 | + | simError(); |
56 | + | } |
57 | + | } |
58 | + | |
59 | in_name = argv[1]; | |
60 | < | entry_plug = new SimInfo; |
60 | > | |
61 | > | strcpy( checkPointMsg, "Successful number of arguments" ); |
62 | > | MPIcheckPoint(); |
63 | ||
64 | + | |
65 | + | // create the simulation objects, and get the show on the road |
66 | + | |
67 | + | entry_plug = new SimInfo; |
68 | startMe = new SimSetup; | |
69 | + | |
70 | startMe->setSimInfo( entry_plug ); | |
71 | startMe->parseFile( in_name ); | |
72 | startMe->createSim(); | |
73 | ||
74 | delete startMe; | |
75 | < | |
75 | > | |
76 | entry_plug->the_integrator->integrate(); | |
77 | < | |
77 | > | |
78 | > | strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
79 | > | MPIcheckPoint(); |
80 | > | |
81 | > | MPI_Finalize(); |
82 | return 0 ; | |
83 | } | |
84 |
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