| # | Line 476 | Line 476 | DUFF::DUFF(){ | |
|---|---|---|
| 476 | // Init the atomStruct mpi type | |
| 477 | ||
| 478 | atomStruct atomProto; // mpiPrototype | |
| 479 | < | int atomBC[3] = {15,6,4}; // block counts |
| 479 | > | int atomBC[3] = {15,11,4}; // block counts |
| 480 | MPI_Aint atomDspls[3]; // displacements | |
| 481 | MPI_Datatype atomMbrTypes[3]; // member mpi types | |
| 482 | ||
| # | Line 786 | Line 786 | void DUFF::readParams( void ){ | |
| 786 | int isLJ = 1; | |
| 787 | int isEAM =0; | |
| 788 | double GB_dummy = 0.0; | |
| 789 | < | |
| 790 | < | |
| 789 | > | |
| 790 | currentAtomType = headAtomType->next;; | |
| 791 | while( currentAtomType != NULL ){ | |
| 792 | ||
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| < | Changed lines |
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