| 119 |
|
|
| 120 |
|
#ifdef IS_MPI |
| 121 |
|
|
| 122 |
< |
MPI::Intracomm row = rowComm.getComm(); |
| 123 |
< |
MPI::Intracomm col = colComm.getComm(); |
| 122 |
> |
MPI_Comm row = rowComm.getComm(); |
| 123 |
> |
MPI_Comm col = colComm.getComm(); |
| 124 |
|
|
| 125 |
|
AtomPlanIntRow = new Plan<int>(row, nLocal_); |
| 126 |
|
AtomPlanRealRow = new Plan<RealType>(row, nLocal_); |
| 424 |
|
gTypeCutoffs.end()); |
| 425 |
|
|
| 426 |
|
#ifdef IS_MPI |
| 427 |
< |
MPI::COMM_WORLD.Allreduce(&groupMax, &groupMax, 1, MPI::REALTYPE, |
| 428 |
< |
MPI::MAX); |
| 427 |
> |
MPI_Allreduce(MPI_IN_PLACE, &groupMax, 1, MPI_REALTYPE, |
| 428 |
> |
MPI_MAX, MPI_COMM_WORLD); |
| 429 |
|
#endif |
| 430 |
|
|
| 431 |
|
RealType tradRcut = groupMax; |
| 916 |
|
for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) { |
| 917 |
|
RealType ploc1 = pairwisePot[ii]; |
| 918 |
|
RealType ploc2 = 0.0; |
| 919 |
< |
MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM); |
| 919 |
> |
MPI_Allreduce(&ploc1, &ploc2, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 920 |
|
pairwisePot[ii] = ploc2; |
| 921 |
|
} |
| 922 |
|
|
| 923 |
|
for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) { |
| 924 |
|
RealType ploc1 = excludedPot[ii]; |
| 925 |
|
RealType ploc2 = 0.0; |
| 926 |
< |
MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM); |
| 926 |
> |
MPI_Allreduce(&ploc1, &ploc2, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 927 |
|
excludedPot[ii] = ploc2; |
| 928 |
|
} |
| 929 |
|
|
| 930 |
|
// Here be dragons. |
| 931 |
< |
MPI::Intracomm col = colComm.getComm(); |
| 931 |
> |
MPI_Comm col = colComm.getComm(); |
| 932 |
|
|
| 933 |
< |
col.Allreduce(MPI::IN_PLACE, |
| 933 |
> |
MPI_Allreduce(MPI_IN_PLACE, |
| 934 |
|
&snap_->frameData.conductiveHeatFlux[0], 3, |
| 935 |
< |
MPI::REALTYPE, MPI::SUM); |
| 935 |
> |
MPI_REALTYPE, MPI_SUM, col); |
| 936 |
|
|
| 937 |
|
|
| 938 |
|
#endif |
| 951 |
|
for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) { |
| 952 |
|
RealType ploc1 = embeddingPot[ii]; |
| 953 |
|
RealType ploc2 = 0.0; |
| 954 |
< |
MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM); |
| 954 |
> |
MPI_Allreduce(&ploc1, &ploc2, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 955 |
|
embeddingPot[ii] = ploc2; |
| 956 |
|
} |
| 957 |
|
for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) { |
| 958 |
|
RealType ploc1 = excludedSelfPot[ii]; |
| 959 |
|
RealType ploc2 = 0.0; |
| 960 |
< |
MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM); |
| 960 |
> |
MPI_Allreduce(&ploc1, &ploc2, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 961 |
|
excludedSelfPot[ii] = ploc2; |
| 962 |
|
} |
| 963 |
|
#endif |
| 1392 |
|
Vector3d boxY = box.getColumn(1); |
| 1393 |
|
Vector3d boxZ = box.getColumn(2); |
| 1394 |
|
|
| 1395 |
< |
nCells_.x() = (int) ( boxX.length() )/ rList_; |
| 1396 |
< |
nCells_.y() = (int) ( boxY.length() )/ rList_; |
| 1397 |
< |
nCells_.z() = (int) ( boxZ.length() )/ rList_; |
| 1395 |
> |
nCells_.x() = int( boxX.length() / rList_ ); |
| 1396 |
> |
nCells_.y() = int( boxY.length() / rList_ ); |
| 1397 |
> |
nCells_.z() = int( boxZ.length() / rList_ ); |
| 1398 |
|
|
| 1399 |
|
// handle small boxes where the cell offsets can end up repeating cells |
| 1400 |
|
|
| 1490 |
|
} |
| 1491 |
|
|
| 1492 |
|
// find xyz-indices of cell that cutoffGroup is in. |
| 1493 |
< |
whichCell.x() = nCells_.x() * scaled.x(); |
| 1494 |
< |
whichCell.y() = nCells_.y() * scaled.y(); |
| 1495 |
< |
whichCell.z() = nCells_.z() * scaled.z(); |
| 1493 |
> |
whichCell.x() = int(nCells_.x() * scaled.x()); |
| 1494 |
> |
whichCell.y() = int(nCells_.y() * scaled.y()); |
| 1495 |
> |
whichCell.z() = int(nCells_.z() * scaled.z()); |
| 1496 |
|
|
| 1497 |
|
// find single index of this cell: |
| 1498 |
|
cellIndex = Vlinear(whichCell, nCells_); |
