| 43 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 44 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 45 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 46 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 46 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 47 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 48 |
|
*/ |
| 49 |
|
|
| 50 |
|
#ifndef PARALLEL_COMMUNICATOR_HPP |
| 72 |
|
static int Length() { return 1; }; |
| 73 |
|
}; |
| 74 |
|
|
| 75 |
< |
template<> inline MPI::Datatype MPITraits<int>::Type() { return MPI_INT; } |
| 76 |
< |
template<> inline MPI::Datatype MPITraits<RealType>::Type() { return MPI_REALTYPE; } |
| 75 |
> |
template<> inline MPI::Datatype MPITraits<int>::Type() { return MPI::INT; } |
| 76 |
> |
template<> inline MPI::Datatype MPITraits<RealType>::Type() { return MPI::REALTYPE; } |
| 77 |
|
|
| 78 |
|
template<class T, unsigned int Dim> |
| 79 |
|
class MPITraits< Vector<T, Dim> > { |
| 120 |
|
if (nProc % i == 0) nColumns = i; |
| 121 |
|
} |
| 122 |
|
|
| 122 |
– |
int nRows = nProc / nColumns; |
| 123 |
|
rowIndex_ = myRank / nColumns; |
| 124 |
|
columnIndex_ = myRank % nColumns; |
| 125 |
|
|