| 589 |
|
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 590 |
|
} |
| 591 |
|
|
| 592 |
+ |
cerr << "molToProcMap:\n"; |
| 593 |
+ |
for (int i = 0; i < molToProcMap.size(); i++) { |
| 594 |
+ |
cerr << "m = " << i << " mtpr[m] = " << molToProcMap[i] <<"\n"; |
| 595 |
+ |
} |
| 596 |
+ |
|
| 597 |
|
info->setMolToProcMap(molToProcMap); |
| 598 |
|
sprintf(checkPointMsg, |
| 599 |
|
"Successfully divided the molecules among the processors.\n"); |
| 713 |
|
} |
| 714 |
|
|
| 715 |
|
//fill globalGroupMembership |
| 716 |
< |
std::vector<int> globalGroupMembership(info->getNGlobalAtoms(), 0); |
| 716 |
> |
std::vector<int> globalGroupMembership(info->getNGlobalAtoms(), -1); |
| 717 |
|
for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 718 |
|
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
| 719 |
|
|
| 732 |
|
// docs said we could. |
| 733 |
|
std::vector<int> tmpGroupMembership(info->getNGlobalAtoms(), 0); |
| 734 |
|
MPI_Allreduce(&globalGroupMembership[0], &tmpGroupMembership[0], nGlobalAtoms, |
| 735 |
< |
MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 735 |
> |
MPI_INT, MPI_MAX, MPI_COMM_WORLD); |
| 736 |
|
info->setGlobalGroupMembership(tmpGroupMembership); |
| 737 |
+ |
|
| 738 |
+ |
cerr << "ggm:\n"; |
| 739 |
+ |
for (int i = 0; i < tmpGroupMembership.size(); i++) |
| 740 |
+ |
cerr << "i = " << i << "\t ggm(i) = " << tmpGroupMembership[i] << "\n"; |
| 741 |
+ |
|
| 742 |
|
#else |
| 743 |
|
info->setGlobalGroupMembership(globalGroupMembership); |
| 744 |
|
#endif |
| 798 |
|
globalIO++; |
| 799 |
|
} |
| 800 |
|
} |
| 801 |
< |
|
| 801 |
> |
cerr << "ioi2io:\n"; |
| 802 |
> |
for (int i = 0; i < IOIndexToIntegrableObject.size(); i++) { |
| 803 |
> |
if (IOIndexToIntegrableObject[i] != NULL) { |
| 804 |
> |
cerr << "i = " << i << "globalIOindex = " << IOIndexToIntegrableObject[i]->getGlobalIntegrableObjectIndex() << "\n"; |
| 805 |
> |
} |
| 806 |
> |
} |
| 807 |
> |
|
| 808 |
|
info->setIOIndexToIntegrableObject(IOIndexToIntegrableObject); |
| 809 |
|
|
| 810 |
|
} |
