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] ); |
1312 |
> |
*the_atoms[b]); |
1313 |
> |
|
1314 |
|
gBend->setConstants( currentBendType->k1, |
1315 |
|
currentBendType->k2, |
1316 |
|
currentBendType->k3, |
1326 |
|
currentBendType->k3, |
1327 |
|
currentBendType->t0 ); |
1328 |
|
bendArray[i] = qBend; |
1329 |
< |
} |
1329 |
> |
} |
1330 |
|
} |
1331 |
|
} |
1332 |
|
} |