| 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 |
|
|
| 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 |
|
|
| 1309 |
|
} |
| 1310 |
|
|
| 1311 |
|
gBend = new GhostBend( *the_atoms[a], |
| 1312 |
< |
*the_atoms[b], |
| 1314 |
< |
*the_atoms[c] ); |
| 1312 |
> |
*the_atoms[b]); |
| 1313 |
|
|
| 1314 |
|
gBend->setConstants( currentBendType->k1, |
| 1315 |
|
currentBendType->k2, |
