| 637 |
|
// Collect from all nodes. This should eventually be moved into a |
| 638 |
|
// SystemDecomposition, but this is a better place than in |
| 639 |
|
// Thermo to do the collection. |
| 640 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE, |
| 641 |
< |
MPI::SUM); |
| 642 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE, |
| 643 |
< |
MPI::SUM); |
| 644 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1, |
| 645 |
< |
MPI::REALTYPE, MPI::SUM); |
| 646 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1, |
| 647 |
< |
MPI::REALTYPE, MPI::SUM); |
| 640 |
> |
|
| 641 |
> |
MPI_Allreduce(MPI_IN_PLACE, &bondPotential, 1, MPI_REALTYPE, |
| 642 |
> |
MPI_SUM, MPI_COMM_WORLD); |
| 643 |
> |
MPI_Allreduce(MPI_IN_PLACE, &bendPotential, 1, MPI_REALTYPE, |
| 644 |
> |
MPI_SUM, MPI_COMM_WORLD); |
| 645 |
> |
MPI_Allreduce(MPI_IN_PLACE, &torsionPotential, 1, |
| 646 |
> |
MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 647 |
> |
MPI_Allreduce(MPI_IN_PLACE, &inversionPotential, 1, |
| 648 |
> |
MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 649 |
|
#endif |
| 650 |
|
|
| 651 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 978 |
|
} |
| 979 |
|
|
| 980 |
|
#ifdef IS_MPI |
| 981 |
< |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9, |
| 982 |
< |
MPI::REALTYPE, MPI::SUM); |
| 981 |
> |
MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9, |
| 982 |
> |
MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 983 |
|
#endif |
| 984 |
|
curSnapshot->setStressTensor(stressTensor); |
| 985 |
|
|
