src/parallel/ForceDecomposition.hpp

/*
 * Copyright (c) 2011 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef PARALLEL_FORCEDECOMPOSITION_HPP
#define PARALLEL_FORCEDECOMPOSITION_HPP

#include "brains/SimInfo.hpp"
#include "brains/SnapshotManager.hpp"
#include "nonbonded/NonBondedInteraction.hpp"
#include "nonbonded/Cutoffs.hpp"
#include "nonbonded/InteractionManager.hpp"
#include "utils/Tuple.hpp"
#include "primitives/Molecule.hpp"

using namespace std;
namespace OpenMD {
  
  typedef tuple3<RealType, RealType, RealType> groupCutoffs;

  /**
   * @class ForceDecomposition 
   *
   * ForceDecomposition is an interface for passing out and collecting
   * information from many processors at various stages of the main
   * non-bonded ForceLoop.
   *
   * The pairwise force calculation has an outer-running loop (the "I"
   * loop) and an inner-running loop (the "J" loop).  In parallel
   * decompositions, these loop over different groups of atoms on
   * different processors.  Between each set of computations on the
   * local processor, data must be exchanged among the processors.
   * This can happen at different times in the calculation:
   *
   *  distributeInitialData      (parallel communication - one time only)
   *  distributeData             (parallel communication - every ForceLoop)
   *
   *  loop iLoop over nLoops     (nLoops may be 1, 2, or until self consistent)
   *  |  loop over i
   *  |  | loop over j
   *  |  | | localComputation
   *  |  |  end
   *  |  end
   *  |  if (nLoops > 1):
   *  |  |   collectIntermediateData    (parallel communication)
   *  |  |   distributeIntermediateData (parallel communication)
   *  |  endif
   *  end
   * collectData                        (parallel communication)
   *
   * ForceDecomposition provides the interface for ForceLoop to do the
   * communication steps and to iterate using the correct set of atoms
   * and cutoff groups.
   */
  class ForceDecomposition {
  public:

    ForceDecomposition(SimInfo* info, InteractionManager* iMan);
    virtual ~ForceDecomposition() {}
    
    virtual void distributeInitialData() = 0;
    virtual void distributeData() = 0;
    virtual void zeroWorkArrays() = 0;
    virtual void collectIntermediateData() = 0;
    virtual void distributeIntermediateData() = 0;
    virtual void collectData() = 0;
    virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
    virtual potVec* getPairwisePotential() { return &pairwisePot; }

    // neighbor list routines
    virtual bool checkNeighborList();
    virtual vector<pair<int, int> >  buildNeighborList() = 0;
    virtual vector<vector<CutoffGroup *> >  buildLayerBasedNeighborList() = 0;

    // how to handle cutoffs:
    void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
    void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; }

    // group bookkeeping
    virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;

    // Group->atom bookkeeping
    virtual vector<int> getAtomsInGroupRow(int cg1) = 0; 
    virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;

    virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
    virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
    virtual RealType getMassFactorRow(int atom1) = 0;
    virtual RealType getMassFactorColumn(int atom2) = 0;

    // spatial data
    virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
    virtual Vector3d getIntergroupVector(CutoffGroup *cg1, CutoffGroup *cg2) = 0;
    virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
       
    // atom bookkeeping
    virtual int getNAtomsInRow() = 0;
    virtual vector<int> getExcludesForAtom(int atom1) = 0;
    virtual bool skipAtomPair(int atom1, int atom2) = 0;
    virtual bool excludeAtomPair(int atom1, int atom2) = 0;
    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
    virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
    virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;

    virtual void addForceToAtomRowOMP(int atom1, Vector3d fg) = 0;
    virtual void addForceToAtomColumnOMP(int atom2, Vector3d fg) = 0;


    // filling interaction blocks with pointers
    virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
    virtual void fillInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;
    virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;

    virtual void unpackInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;

    virtual void fillSelfData(SelfData &sdat, int atom1);
    
  protected:
    SimInfo* info_;   
    SnapshotManager* sman_;    
    Snapshot* snap_;
    ForceField* ff_;
    InteractionManager* interactionMan_;

    int storageLayout_;
    RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
    RealType largestRcut_;

    vector<int> idents;
    potVec pairwisePot;
    potVec embeddingPot;

    /** 
     * The topological distance between two atomic sites is handled
     * via two vector structures for speed.  These structures agnostic
     * regarding the parallel decomposition.  The index for
     * toposForAtom could be local or row, while the values could be
     * local or column.  It will be up to the specific decomposition
     * method to fill these.
     */
    vector<vector<int> > toposForAtom; 
    vector<vector<int> > topoDist;                                       
    vector<vector<int> > excludesForAtom;
    vector<vector<int> > groupList_;
    vector<RealType> massFactors;
    vector<AtomType*> atypesLocal;

    vector<Vector3i> cellOffsets_;
    vector<Vector3i> cellAllOffsets_;
    Vector3i nCells_;
    vector<vector<int> > cellList_;
    vector<Vector3d> saved_CG_positions_;

    bool userChoseCutoff_;
    RealType userCutoff_;
    CutoffPolicy cutoffPolicy_;

    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;

  };    
}
#endif
Revision:	1608
Committed:	Tue Aug 9 01:58:56 2011 UTC (13 years, 8 months ago) by mciznick
File size:	8022 byte(s)
Log Message:	First OpenMP version.
#	User	Rev	Content
1	gezelter	1539	/*
2	gezelter	1549	* Copyright (c) 2011 The University of Notre Dame. All Rights Reserved.
3	gezelter	1539	*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40			*/
41
42	gezelter	1549	#ifndef PARALLEL_FORCEDECOMPOSITION_HPP
43			#define PARALLEL_FORCEDECOMPOSITION_HPP
44	gezelter	1539
45	gezelter	1544	#include "brains/SimInfo.hpp"
46	gezelter	1568	#include "brains/SnapshotManager.hpp"
47	gezelter	1545	#include "nonbonded/NonBondedInteraction.hpp"
48	gezelter	1576	#include "nonbonded/Cutoffs.hpp"
49			#include "nonbonded/InteractionManager.hpp"
50			#include "utils/Tuple.hpp"
51	mciznick	1598	#include "primitives/Molecule.hpp"
52	gezelter	1539
53			using namespace std;
54			namespace OpenMD {
55
56	gezelter	1576	typedef tuple3<RealType, RealType, RealType> groupCutoffs;
57
58	gezelter	1539	/**
59	gezelter	1549	* @class ForceDecomposition
60	gezelter	1539	*
61	gezelter	1549	* ForceDecomposition is an interface for passing out and collecting
62			* information from many processors at various stages of the main
63			* non-bonded ForceLoop.
64			*
65	gezelter	1539	* The pairwise force calculation has an outer-running loop (the "I"
66			* loop) and an inner-running loop (the "J" loop). In parallel
67			* decompositions, these loop over different groups of atoms on
68			* different processors. Between each set of computations on the
69			* local processor, data must be exchanged among the processors.
70			* This can happen at different times in the calculation:
71			*
72			* distributeInitialData (parallel communication - one time only)
73			* distributeData (parallel communication - every ForceLoop)
74	gezelter	1544	*
75			* loop iLoop over nLoops (nLoops may be 1, 2, or until self consistent)
76			* \| loop over i
77			* \| \| loop over j
78			* \| \| \| localComputation
79			* \| \| end
80	gezelter	1539	* \| end
81	gezelter	1544	* \| if (nLoops > 1):
82			* \| \| collectIntermediateData (parallel communication)
83			* \| \| distributeIntermediateData (parallel communication)
84			* \| endif
85	gezelter	1539	* end
86	gezelter	1544	* collectData (parallel communication)
87	gezelter	1539	*
88	gezelter	1549	* ForceDecomposition provides the interface for ForceLoop to do the
89	gezelter	1539	* communication steps and to iterate using the correct set of atoms
90			* and cutoff groups.
91			*/
92	gezelter	1549	class ForceDecomposition {
93	gezelter	1539	public:
94
95	gezelter	1579	ForceDecomposition(SimInfo* info, InteractionManager* iMan);
96	gezelter	1549	virtual ~ForceDecomposition() {}
97	gezelter	1539
98			virtual void distributeInitialData() = 0;
99			virtual void distributeData() = 0;
100	gezelter	1575	virtual void zeroWorkArrays() = 0;
101	gezelter	1539	virtual void collectIntermediateData() = 0;
102			virtual void distributeIntermediateData() = 0;
103			virtual void collectData() = 0;
104	gezelter	1583	virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
105			virtual potVec* getPairwisePotential() { return &pairwisePot; }
106	gezelter	1539
107	gezelter	1545	// neighbor list routines
108	gezelter	1568	virtual bool checkNeighborList();
109	gezelter	1545	virtual vector<pair<int, int> > buildNeighborList() = 0;
110	mciznick	1598	virtual vector<vector<CutoffGroup *> > buildLayerBasedNeighborList() = 0;
111	gezelter	1539
112	gezelter	1576	// how to handle cutoffs:
113			void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
114			void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; }
115
116	gezelter	1545	// group bookkeeping
117	gezelter	1576	virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
118	gezelter	1539
119	gezelter	1545	// Group->atom bookkeeping
120	gezelter	1569	virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
121	gezelter	1549	virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;
122	gezelter	1569
123	gezelter	1549	virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
124			virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
125	gezelter	1569	virtual RealType getMassFactorRow(int atom1) = 0;
126			virtual RealType getMassFactorColumn(int atom2) = 0;
127	gezelter	1545
128			// spatial data
129			virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
130	mciznick	1598	virtual Vector3d getIntergroupVector(CutoffGroup cg1, CutoffGroup cg2) = 0;
131	gezelter	1545	virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
132
133			// atom bookkeeping
134	gezelter	1570	virtual int getNAtomsInRow() = 0;
135	gezelter	1587	virtual vector<int> getExcludesForAtom(int atom1) = 0;
136	gezelter	1545	virtual bool skipAtomPair(int atom1, int atom2) = 0;
137	gezelter	1587	virtual bool excludeAtomPair(int atom1, int atom2) = 0;
138			virtual int getTopologicalDistance(int atom1, int atom2) = 0;
139	gezelter	1549	virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
140			virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
141	gezelter	1545
142	mciznick	1608	virtual void addForceToAtomRowOMP(int atom1, Vector3d fg) = 0;
143			virtual void addForceToAtomColumnOMP(int atom2, Vector3d fg) = 0;
144	gezelter	1587
145	mciznick	1608
146	gezelter	1545	// filling interaction blocks with pointers
147	gezelter	1582	virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
148	mciznick	1608	virtual void fillInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;
149	gezelter	1582	virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
150	gezelter	1583
151	mciznick	1608	virtual void unpackInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;
152
153	gezelter	1582	virtual void fillSelfData(SelfData &sdat, int atom1);
154	gezelter	1539
155			protected:
156	gezelter	1544	SimInfo* info_;
157	gezelter	1568	SnapshotManager* sman_;
158			Snapshot* snap_;
159	gezelter	1571	ForceField* ff_;
160	gezelter	1576	InteractionManager* interactionMan_;
161
162	gezelter	1568	int storageLayout_;
163			RealType skinThickness_; /*< Verlet neighbor list skin thickness /
164	gezelter	1576	RealType largestRcut_;
165	gezelter	1568
166	gezelter	1583	vector<int> idents;
167			potVec pairwisePot;
168			potVec embeddingPot;
169
170	gezelter	1579	/**
171			* The topological distance between two atomic sites is handled
172			* via two vector structures for speed. These structures agnostic
173			* regarding the parallel decomposition. The index for
174			* toposForAtom could be local or row, while the values could be
175			* local or column. It will be up to the specific decomposition
176			* method to fill these.
177			*/
178			vector<vector<int> > toposForAtom;
179	gezelter	1581	vector<vector<int> > topoDist;
180	gezelter	1587	vector<vector<int> > excludesForAtom;
181	gezelter	1569	vector<vector<int> > groupList_;
182	gezelter	1581	vector<RealType> massFactors;
183	gezelter	1591	vector<AtomType*> atypesLocal;
184	gezelter	1576
185	gezelter	1562	vector<Vector3i> cellOffsets_;
186	chuckv	1595	vector<Vector3i> cellAllOffsets_;
187	gezelter	1568	Vector3i nCells_;
188			vector<vector<int> > cellList_;
189			vector<Vector3d> saved_CG_positions_;
190
191	gezelter	1576	bool userChoseCutoff_;
192			RealType userCutoff_;
193			CutoffPolicy cutoffPolicy_;
194
195			map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
196
197	gezelter	1539	};
198			}
199			#endif