| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <algorithm> |
| 99 |
|
output_ << i->mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos << "\t" << i->param.zTargetPos <<std::endl; |
| 100 |
|
} |
| 101 |
|
#else |
| 102 |
< |
int nproc; |
| 102 |
< |
MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
| 102 |
> |
int nproc = MPI::COMM_WORLD.Get_size(); |
| 103 |
|
const int masterNode = 0; |
| 104 |
|
int myNode = worldRank; |
| 105 |
|
std::vector<int> tmpNFixedZmols(nproc, 0); |
| 106 |
|
std::vector<int> nFixedZmolsInProc(nproc, 0); |
| 107 |
|
tmpNFixedZmols[myNode] = fixedZmols.size(); |
| 108 |
|
|
| 109 |
< |
//do MPI_ALLREDUCE to exchange the total number of atoms, rigidbodies and cutoff groups |
| 110 |
< |
MPI_Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0], nproc, MPI_INT, |
| 111 |
< |
MPI_SUM, MPI_COMM_WORLD); |
| 109 |
> |
//do MPI_ALLREDUCE to exchange the total number of atoms, |
| 110 |
> |
//rigidbodies and cutoff groups |
| 111 |
> |
MPI::COMM_WORLD.Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0], |
| 112 |
> |
nproc, MPI::INT, MPI::SUM); |
| 113 |
|
|
| 114 |
< |
MPI_Status ierr; |
| 114 |
> |
MPI::Status ierr; |
| 115 |
|
int zmolIndex; |
| 116 |
|
RealType data[3]; |
| 117 |
|
|
| 132 |
|
|
| 133 |
|
} else { |
| 134 |
|
for(int k =0 ; k < nFixedZmolsInProc[i]; ++k) { |
| 135 |
< |
MPI_Recv(&zmolIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD,&ierr); |
| 136 |
< |
MPI_Recv(data, 3, MPI_REALTYPE, i, 0, MPI_COMM_WORLD,&ierr); |
| 135 |
> |
MPI::COMM_WORLD.Recv(&zmolIndex, 1, MPI::INT, i, 0, ierr); |
| 136 |
> |
MPI::COMM_WORLD.Recv(data, 3, MPI::REALTYPE, i, 0, ierr); |
| 137 |
|
tmpData.zmolIndex = zmolIndex; |
| 138 |
|
tmpData.zforce= data[0]; |
| 139 |
|
tmpData.zpos = data[1]; |
| 161 |
|
data[0] = j->fz; |
| 162 |
|
data[1] = j->zpos; |
| 163 |
|
data[2] = j->param.zTargetPos; |
| 164 |
< |
MPI_Send(&zmolIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); |
| 165 |
< |
MPI_Send(data, 3, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD); |
| 164 |
> |
MPI::COMM_WORLD.Send(&zmolIndex, 1, MPI::INT, masterNode, 0); |
| 165 |
> |
MPI::COMM_WORLD.Send(data, 3, MPI::REALTYPE, masterNode, 0); |
| 166 |
|
|
| 167 |
|
} |
| 168 |
|
} |
