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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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< |
#ifndef PARALLEL_FORCEDECOMPOSITION_HPP |
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#define PARALLEL_FORCEDECOMPOSITION_HPP |
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#ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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#define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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|
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< |
#include "Parallel/Decomposition.hpp" |
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#include "Parallel/Communicator.hpp" |
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#include "parallel/ForceDecomposition.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "brains/Snapshot.hpp" |
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#ifdef IS_MPI |
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#include "parallel/Communicator.hpp" |
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#endif |
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|
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using namespace std; |
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namespace OpenMD { |
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class ForceDecomposition : public Decomposition { |
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class ForceMatrixDecomposition : public ForceDecomposition { |
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public: |
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ForceDecomposition(Snapshot* sman); |
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ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan); |
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|
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void distributeInitialData(); |
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void zeroWorkArrays(); |
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void distributeData(); |
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void collectIntermediateData(); |
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void distributeIntermediateData(); |
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void collectData(); |
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|
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unsigned int getNcutoffGroupsI(); |
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unsigned int getNcutoffGroupsJ(); |
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// neighbor list routines |
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vector<pair<int, int> > buildNeighborList(); |
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vector<int> getAtomsInGroupI(int whichCGI); |
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vector<int> getAtomsInGroupJ(int whichCGJ); |
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// group bookkeeping |
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groupCutoffs getGroupCutoffs(int cg1, int cg2); |
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AtomType* getAtomTypeI(int whichAtomI); |
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AtomType* getAtomTypeJ(int whichAtomJ); |
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// Group->atom bookkeeping |
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vector<int> getAtomsInGroupRow(int cg1); |
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vector<int> getAtomsInGroupColumn(int cg2); |
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Vector3d getAtomToGroupVectorRow(int atom1, int cg1); |
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Vector3d getAtomToGroupVectorColumn(int atom2, int cg2); |
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RealType getMassFactorRow(int atom1); |
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RealType getMassFactorColumn(int atom2); |
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|
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#ifdef IS_MPI |
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|
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Comm<I, RealType>* AtomCommRealI; |
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Comm<I, Vector3d>* AtomCommVectorI; |
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Comm<I, Mat3x3d>* AtomCommMatrixI; |
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// spatial data |
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Vector3d getIntergroupVector(int cg1, int cg2); |
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Vector3d getInteratomicVector(int atom1, int atom2); |
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|
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// atom bookkeeping |
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int getNAtomsInRow(); |
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int getTopologicalDistance(int atom1, int atom2); |
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vector<int> getExcludesForAtom(int atom1); |
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bool skipAtomPair(int atom1, int atom2); |
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bool excludeAtomPair(int atom1, int atom2); |
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void addForceToAtomRow(int atom1, Vector3d fg); |
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void addForceToAtomColumn(int atom2, Vector3d fg); |
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|
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< |
Comm<J, RealType>* AtomCommRealJ; |
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Comm<J, Vector3d>* AtomCommVectorJ; |
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Comm<J, Mat3x3d>* AtomCommMatrixJ; |
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> |
// filling interaction blocks with pointers |
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> |
void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
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void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
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|
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< |
Comm<I, Vector3d>* cgCommVectorI; |
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Comm<J, Vector3d>* cgCommVectorJ; |
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< |
|
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> |
private: |
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> |
void createGtypeCutoffMap(); |
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> |
|
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> |
int nLocal_; |
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int nGroups_; |
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> |
vector<int> AtomLocalToGlobal; |
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vector<int> cgLocalToGlobal; |
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vector<RealType> groupCutoff; |
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vector<int> groupToGtype; |
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|
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> |
#ifdef IS_MPI |
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> |
DataStorage atomRowData; |
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DataStorage atomColData; |
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DataStorage cgRowData; |
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DataStorage cgColData; |
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> |
|
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> |
int nAtomsInRow_; |
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> |
int nAtomsInCol_; |
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> |
int nGroupsInRow_; |
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int nGroupsInCol_; |
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> |
|
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Communicator<Row> rowComm; |
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Communicator<Column> colComm; |
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|
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Plan<int>* AtomPlanIntRow; |
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Plan<RealType>* AtomPlanRealRow; |
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Plan<Vector3d>* AtomPlanVectorRow; |
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Plan<Mat3x3d>* AtomPlanMatrixRow; |
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> |
Plan<potVec>* AtomPlanPotRow; |
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> |
|
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> |
Plan<int>* AtomPlanIntColumn; |
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> |
Plan<RealType>* AtomPlanRealColumn; |
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> |
Plan<Vector3d>* AtomPlanVectorColumn; |
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Plan<Mat3x3d>* AtomPlanMatrixColumn; |
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Plan<potVec>* AtomPlanPotColumn; |
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|
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Plan<int>* cgPlanIntRow; |
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Plan<Vector3d>* cgPlanVectorRow; |
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> |
Plan<int>* cgPlanIntColumn; |
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Plan<Vector3d>* cgPlanVectorColumn; |
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> |
|
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> |
// work arrays for assembling potential energy |
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vector<potVec> pot_row; |
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> |
vector<potVec> pot_col; |
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> |
|
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> |
vector<int> identsRow; |
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> |
vector<int> identsCol; |
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> |
|
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> |
vector<AtomType*> atypesRow; |
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> |
vector<AtomType*> atypesCol; |
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> |
|
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> |
vector<int> AtomRowToGlobal; |
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> |
vector<int> AtomColToGlobal; |
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> |
|
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> |
vector<int> cgRowToGlobal; |
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> |
vector<int> cgColToGlobal; |
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> |
|
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> |
vector<RealType> groupCutoffRow; |
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> |
vector<RealType> groupCutoffCol; |
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> |
vector<int> groupColToGtype; |
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> |
vector<int> groupRowToGtype; |
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> |
|
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> |
vector<vector<int> > cellListRow_; |
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> |
vector<vector<int> > cellListCol_; |
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> |
|
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> |
vector<vector<int> > groupListRow_; |
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> |
vector<vector<int> > groupListCol_; |
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> |
|
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> |
vector<RealType> massFactorsRow; |
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> |
vector<RealType> massFactorsCol; |
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#endif |
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+ |
|
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}; |
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|
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} |
