| 1042 |
|
* the parallel decomposition. |
| 1043 |
|
*/ |
| 1044 |
|
bool ForceMatrixDecomposition::skipAtomPair(int atom1, int atom2, int cg1, int cg2) { |
| 1045 |
< |
int unique_id_1, unique_id_2, group1, group2; |
| 1045 |
> |
int unique_id_1, unique_id_2; |
| 1046 |
|
|
| 1047 |
|
#ifdef IS_MPI |
| 1048 |
|
// in MPI, we have to look up the unique IDs for each atom |
| 1049 |
|
unique_id_1 = AtomRowToGlobal[atom1]; |
| 1050 |
|
unique_id_2 = AtomColToGlobal[atom2]; |
| 1051 |
< |
group1 = cgRowToGlobal[cg1]; |
| 1052 |
< |
group2 = cgColToGlobal[cg2]; |
| 1051 |
> |
// group1 = cgRowToGlobal[cg1]; |
| 1052 |
> |
// group2 = cgColToGlobal[cg2]; |
| 1053 |
|
#else |
| 1054 |
|
unique_id_1 = AtomLocalToGlobal[atom1]; |
| 1055 |
|
unique_id_2 = AtomLocalToGlobal[atom2]; |
| 1056 |
< |
group1 = cgLocalToGlobal[cg1]; |
| 1057 |
< |
group2 = cgLocalToGlobal[cg2]; |
| 1056 |
> |
int group1 = cgLocalToGlobal[cg1]; |
| 1057 |
> |
int group2 = cgLocalToGlobal[cg2]; |
| 1058 |
|
#endif |
| 1059 |
|
|
| 1060 |
|
if (unique_id_1 == unique_id_2) return true; |
| 1295 |
|
#endif |
| 1296 |
|
|
| 1297 |
|
RealType rList_ = (largestRcut_ + skinThickness_); |
| 1298 |
– |
RealType rl2 = rList_ * rList_; |
| 1298 |
|
Snapshot* snap_ = sman_->getCurrentSnapshot(); |
| 1299 |
|
Mat3x3d Hmat = snap_->getHmat(); |
| 1300 |
|
Vector3d Hx = Hmat.getColumn(0); |
