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