9 |
|
#include "SRI.hpp" |
10 |
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#include "simError.h" |
11 |
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|
12 |
– |
|
12 |
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// Declare the structures that will be passed by the parser and MPI |
13 |
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14 |
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typedef struct{ |
24 |
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int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ); |
25 |
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26 |
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#ifdef IS_MPI |
28 |
– |
|
27 |
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#include "mpiForceField.h" |
28 |
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|
29 |
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MPI_Datatype mpiAtomStructType; |
71 |
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// begins the actual forcefield stuff. |
72 |
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//**************************************************************** |
73 |
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|
74 |
+ |
|
75 |
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LJ_FF::LJ_FF(){ |
76 |
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77 |
|
char fileName[200]; |
437 |
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|
438 |
|
#ifdef IS_MPI |
439 |
|
double tempBig = bigSigma; |
440 |
< |
MPI::COMM_WORLD::Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
440 |
> |
MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
441 |
|
#endif //is_mpi |
442 |
|
|
443 |
|
//calc rCut and rList |