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* @file Communicator.hpp |
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* @author Charles Vardeman <cvardema.at.nd.edu> |
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* @date 08/18/2010 |
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* @time 11:56am |
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* @version 1.0 |
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* |
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* @section LICENSE |
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* |
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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). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [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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*/ |
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#ifndef FORCEDECOMPOSITION_COMMUNICATOR_HPP |
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#define FORCEDECOMPOSITION_COMMUNICATOR_HPP |
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#ifndef PARALLEL_COMMUNICATOR_HPP |
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#define PARALLEL_COMMUNICATOR_HPP |
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#include <config.h> |
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#include <mpi.h> |
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#include "math/SquareMatrix3.hpp" |
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using namespace std; |
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namespace OpenMD{ |
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#ifdef IS_MPI |
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enum direction { |
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I = 0, |
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J = 1 |
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enum communicatorType { |
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Global = 0, |
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Row = 1, |
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Column = 2 |
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}; |
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template<typename T> |
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struct MPITraits |
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{ |
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static const MPI::Datatype datatype; |
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static const int dim; |
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template<class T> |
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class MPITraits { |
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public: |
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static MPI_Datatype Type(); |
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static int Length() { return 1; }; |
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}; |
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template<> const MPI::Datatype MPITraits<int>::datatype = MPI_INT; |
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template<> const int MPITraits<int>::dim = 1; |
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template<> const MPI::Datatype MPITraits<RealType>::datatype = MPI_REALTYPE; |
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template<> const int MPITraits<RealType>::dim = 1; |
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template<> const MPI::Datatype MPITraits<Vector3d>::datatype = MPI_REALTYPE; |
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template<> const int MPITraits<Vector3d>::dim = 3; |
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template<> const MPI::Datatype MPITraits<Mat3x3d>::datatype = MPI_REALTYPE; |
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template<> const int MPITraits<Mat3x3d>::dim = 9; |
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template<> inline MPI_Datatype MPITraits<int>::Type() { return MPI_INT; } |
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template<> inline MPI_Datatype MPITraits<RealType>::Type() { return MPI_REALTYPE; } |
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template<class T, unsigned int Dim> |
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class MPITraits< Vector<T, Dim> > { |
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public: |
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static MPI_Datatype Type() { return MPITraits<T>::Type(); } |
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static int Length() {return Dim;} |
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}; |
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template<class T> |
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class MPITraits< Vector3<T> > { |
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public: |
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static MPI_Datatype Type() { return MPITraits<T>::Type(); } |
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static int Length() {return 3;} |
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}; |
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template<class T, unsigned int R, unsigned int C> |
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class MPITraits< RectMatrix<T, R, C> > { |
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public: |
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static MPI_Datatype Type() { return MPITraits<T>::Type(); } |
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static int Length() {return R * C;} |
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}; |
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template<class T> |
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class MPITraits< SquareMatrix3<T> > { |
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public: |
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static MPI_Datatype Type() { return MPITraits<T>::Type(); } |
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static int Length() {return 9;} |
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}; |
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template<direction D, typename T> |
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class Comm { |
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template<communicatorType D> |
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class Communicator { |
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public: |
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Comm<D, T>(int nObjects) { |
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Communicator<D>() { |
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int nProc = MPI::COMM_WORLD.Get_size(); |
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int myRank = MPI::COMM_WORLD.Get_rank(); |
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int nProc; |
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int myRank; |
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MPI_Comm_size( MPI_COMM_WORLD, &nProc); |
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MPI_Comm_rank( MPI_COMM_WORLD, &myRank); |
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int nColumnsMax = (int) sqrt(RealType(nProc)); |
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int nColumns; |
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if (nProc % i == 0) nColumns = i; |
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} |
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int nRows = nProc / nColumns; |
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// int nRows = nProc / nColumns; |
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rowIndex_ = myRank / nColumns; |
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columnIndex_ = myRank % nColumns; |
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if (D == I) { |
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myComm = MPI::COMM_WORLD.Split(rowIndex_, 0); |
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} else { |
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myComm = MPI::COMM_WORLD.Split(columnIndex_, 0); |
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switch(D) { |
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case Row : |
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MPI_Comm_split(MPI_COMM_WORLD, rowIndex_, 0, &myComm); |
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break; |
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case Column: |
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MPI_Comm_split(MPI_COMM_WORLD, columnIndex_, 0, &myComm); |
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break; |
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case Global: |
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MPI_Comm_split(MPI_COMM_WORLD, myRank, 0, &myComm); |
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} |
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int nCommProcs = myComm.Get_size(); |
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counts.reserve(nCommProcs); |
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displacements.reserve(nCommProcs); |
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} |
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MPI_Comm getComm() { return myComm; } |
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private: |
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int rowIndex_; |
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int columnIndex_; |
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MPI_Comm myComm; |
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}; |
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planSize_ = MPITraits<T>::dim * nObjects; |
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template<typename T> |
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class Plan { |
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public: |
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Plan<T>(MPI_Comm comm, int nObjects) : myComm(comm) { |
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myComm.Allgather(&planSize_, 1, MPI::INT, &counts[0], 1, MPI::INT); |
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int nCommProcs; |
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MPI_Comm_size( myComm, &nCommProcs ); |
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counts.resize(nCommProcs, 0); |
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displacements.resize(nCommProcs, 0); |
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planSize_ = MPITraits<T>::Length() * nObjects; |
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MPI_Allgather(&planSize_, 1, MPI_INT, &counts[0], 1, MPI_INT, myComm); |
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displacements[0] = 0; |
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for (int i = 1; i < nCommProcs; i++) { |
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displacements[i] = displacements[i-1] + counts[i-1]; |
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} |
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} |
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size_ = 0; |
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for (int i = 0; i < nCommProcs; i++) { |
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size_ += counts[i]; |
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} |
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} |
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void gather(std::vector<T>& v1, std::vector<T>& v2) { |
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void gather(vector<T>& v1, vector<T>& v2) { |
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myComm.Allgatherv(&v1[0], |
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planSize_, |
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MPITraits<T>::datatype, |
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&v2[0], |
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&counts[0], |
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&displacements[0], |
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MPITraits<T>::datatype); |
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// an assert would be helpful here to make sure the vectors are the |
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// correct geometry |
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MPI_Allgatherv(&v1[0], |
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planSize_, |
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MPITraits<T>::Type(), |
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&v2[0], |
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&counts[0], |
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&displacements[0], |
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MPITraits<T>::Type(), |
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myComm); |
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} |
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void scatter(vector<T>& v1, vector<T>& v2) { |
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// an assert would be helpful here to make sure the vectors are the |
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// correct geometry |
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MPI_Reduce_scatter(&v1[0], &v2[0], &counts[0], |
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MPITraits<T>::Type(), MPI_SUM, myComm); |
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} |
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void scatter(std::vector<T>& v1, std::vector<T>& v2) { |
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myComm.Reduce_scatter(&v1[0], &v2[0], &counts[0], |
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MPITraits<T>::datatype, MPI::SUM); |
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int getSize() { |
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return size_; |
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} |
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private: |
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int planSize_; ///< how many are on local proc |
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int rowIndex_; |
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int columnIndex_; |
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std::vector<int> counts; |
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std::vector<int> displacements; |
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MPI::Intracomm myComm; |
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int size_; |
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vector<int> counts; |
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vector<int> displacements; |
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MPI_Comm myComm; |
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}; |
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#endif |
