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/** |
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* @file ForceDecomposition.cpp |
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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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* Copyright (c) 2010 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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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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*/ |
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/* -*- c++ -*- */ |
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#include "config.h" |
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#include <stdlib.h> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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#include <iostream> |
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#include <vector> |
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#include <algorithm> |
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#include <cmath> |
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#include "parallel/ForceDecomposition.hpp" |
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using namespace std; |
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using namespace OpenMD; |
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//__static |
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#ifdef IS_MPI |
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static vector<MPI:Comm> communictors; |
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#endif |
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//____ MPITypeTraits |
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template<typename T> |
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struct MPITypeTraits; |
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#ifdef IS_MPI |
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template<> |
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struct MPITypeTraits<RealType> { |
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static const MPI::Datatype datatype; |
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}; |
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const MPI_Datatype MPITypeTraits<RealType>::datatype = MY_MPI_REAL; |
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template<> |
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struct MPITypeTraits<int> { |
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static const MPI::Datatype datatype; |
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}; |
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const MPI::Datatype MPITypeTraits<int>::datatype = MPI_INT; |
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#endif |
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/** |
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* Constructor for ForceDecomposition Parallel Decomposition Method |
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* Will try to construct a symmetric grid of processors. Ideally, the |
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* number of processors will be a square ex: 4, 9, 16, 25. |
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* |
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*/ |
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ForceDecomposition::ForceDecomposition() { |
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#ifdef IS_MPI |
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int nProcs = MPI::COMM_WORLD.Get_size(); |
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int worldRank = MPI::COMM_WORLD.Get_rank(); |
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#endif |
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// First time through, construct column stride. |
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if (communicators.size() == 0) |
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{ |
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int nColumnsMax = (int) round(sqrt((float) nProcs)); |
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for (int i = 0; i < nProcs; ++i) |
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{ |
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if (nProcs%i==0) nColumns=i; |
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} |
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int nRows = nProcs/nColumns; |
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myRank_ = (int) worldRank%nColumns; |
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} |
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else |
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{ |
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myRank_ = myRank/nColumns; |
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} |
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MPI::Comm newComm = MPI:COMM_WORLD.Split(myRank_,0); |
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isColumn_ = false; |
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} |
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ForceDecomposition::gather(sendbuf, receivebuf){ |
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communicators(myIndex_).Allgatherv(); |
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} |
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ForceDecomposition::scatter(sbuffer, rbuffer){ |
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communicators(myIndex_).Reduce_scatter(sbuffer, recevbuf. recvcounts, MPI::DOUBLE, MPI::SUM); |
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} |
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