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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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branches/development/src/parallel/ForceDecomposition.cpp (file contents), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC vs.
branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents), Revision 1551 by gezelter, Thu Apr 28 18:38:21 2011 UTC

# Line 38 | Line 38
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39   * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41 < #include "parallel/ForceDecomposition.hpp"
42 < #include "parallel/Communicator.hpp"
41 > #include "parallel/ForceMatrixDecomposition.hpp"
42   #include "math/SquareMatrix3.hpp"
43 + #include "nonbonded/NonBondedInteraction.hpp"
44 + #include "brains/SnapshotManager.hpp"
45  
46 + using namespace std;
47   namespace OpenMD {
48  
49 <  void ForceDecomposition::distributeInitialData() {
50 < #ifdef IS_MPI
49 >  /**
50 >   * distributeInitialData is essentially a copy of the older fortran
51 >   * SimulationSetup
52 >   */
53 >  
54 >  void ForceMatrixDecomposition::distributeInitialData() {
55 >    snap_ = sman_->getCurrentSnapshot();
56 >    storageLayout_ = sman_->getStorageLayout();
57 > #ifdef IS_MPI    
58 >    int nLocal = snap_->getNumberOfAtoms();
59 >    int nGroups = snap_->getNumberOfCutoffGroups();
60 >    
61 >    AtomCommIntRow = new Communicator<Row,int>(nLocal);
62 >    AtomCommRealRow = new Communicator<Row,RealType>(nLocal);
63 >    AtomCommVectorRow = new Communicator<Row,Vector3d>(nLocal);
64 >    AtomCommMatrixRow = new Communicator<Row,Mat3x3d>(nLocal);
65  
66 <    int nAtoms;
67 <    int nGroups;
66 >    AtomCommIntColumn = new Communicator<Column,int>(nLocal);
67 >    AtomCommRealColumn = new Communicator<Column,RealType>(nLocal);
68 >    AtomCommVectorColumn = new Communicator<Column,Vector3d>(nLocal);
69 >    AtomCommMatrixColumn = new Communicator<Column,Mat3x3d>(nLocal);
70  
71 <    AtomCommRealI = new Communicator<Row,RealType>(nAtoms);
72 <    AtomCommVectorI = new Communicator<Row,Vector3d>(nAtoms);
73 <    AtomCommMatrixI = new Communicator<Row,Mat3x3d>(nAtoms);
71 >    cgCommIntRow = new Communicator<Row,int>(nGroups);
72 >    cgCommVectorRow = new Communicator<Row,Vector3d>(nGroups);
73 >    cgCommIntColumn = new Communicator<Column,int>(nGroups);
74 >    cgCommVectorColumn = new Communicator<Column,Vector3d>(nGroups);
75  
76 <    AtomCommRealJ = new Communicator<Column,RealType>(nAtoms);
77 <    AtomCommVectorJ = new Communicator<Column,Vector3d>(nAtoms);
78 <    AtomCommMatrixJ = new Communicator<Column,Mat3x3d>(nAtoms);
76 >    int nAtomsInRow = AtomCommIntRow->getSize();
77 >    int nAtomsInCol = AtomCommIntColumn->getSize();
78 >    int nGroupsInRow = cgCommIntRow->getSize();
79 >    int nGroupsInCol = cgCommIntColumn->getSize();
80  
81 <    cgCommVectorI = new Communicator<Row,Vector3d>(nGroups);
82 <    cgCommVectorJ = new Communicator<Column,Vector3d>(nGroups);
83 <    // more to come
81 >    // Modify the data storage objects with the correct layouts and sizes:
82 >    atomRowData.resize(nAtomsInRow);
83 >    atomRowData.setStorageLayout(storageLayout_);
84 >    atomColData.resize(nAtomsInCol);
85 >    atomColData.setStorageLayout(storageLayout_);
86 >    cgRowData.resize(nGroupsInRow);
87 >    cgRowData.setStorageLayout(DataStorage::dslPosition);
88 >    cgColData.resize(nGroupsInCol);
89 >    cgColData.setStorageLayout(DataStorage::dslPosition);
90 >    
91 >    vector<vector<RealType> > pot_row(N_INTERACTION_FAMILIES,
92 >                                      vector<RealType> (nAtomsInRow, 0.0));
93 >    vector<vector<RealType> > pot_col(N_INTERACTION_FAMILIES,
94 >                                      vector<RealType> (nAtomsInCol, 0.0));
95 >
96 >
97 >    vector<RealType> pot_local(N_INTERACTION_FAMILIES, 0.0);
98 >    
99 >    // gather the information for atomtype IDs (atids):
100 >    vector<int> identsLocal = info_->getIdentArray();
101 >    identsRow.reserve(nAtomsInRow);
102 >    identsCol.reserve(nAtomsInCol);
103 >    
104 >    AtomCommIntRow->gather(identsLocal, identsRow);
105 >    AtomCommIntColumn->gather(identsLocal, identsCol);
106 >    
107 >    AtomLocalToGlobal = info_->getGlobalAtomIndices();
108 >    AtomCommIntRow->gather(AtomLocalToGlobal, AtomRowToGlobal);
109 >    AtomCommIntColumn->gather(AtomLocalToGlobal, AtomColToGlobal);
110 >    
111 >    cgLocalToGlobal = info_->getGlobalGroupIndices();
112 >    cgCommIntRow->gather(cgLocalToGlobal, cgRowToGlobal);
113 >    cgCommIntColumn->gather(cgLocalToGlobal, cgColToGlobal);
114 >
115 >    // still need:
116 >    // topoDist
117 >    // exclude
118   #endif
119    }
120      
121  
122  
123 <  void ForceDecomposition::distributeData()  {
123 >  void ForceMatrixDecomposition::distributeData()  {
124 >    snap_ = sman_->getCurrentSnapshot();
125 >    storageLayout_ = sman_->getStorageLayout();
126   #ifdef IS_MPI
71 –    Snapshot* snap = sman_->getCurrentSnapshot();
127      
128      // gather up the atomic positions
129 <    AtomCommVectorI->gather(snap->atomData.position,
130 <                            snap->atomIData.position);
131 <    AtomCommVectorJ->gather(snap->atomData.position,
132 <                            snap->atomJData.position);
129 >    AtomCommVectorRow->gather(snap_->atomData.position,
130 >                              atomRowData.position);
131 >    AtomCommVectorColumn->gather(snap_->atomData.position,
132 >                                 atomColData.position);
133      
134      // gather up the cutoff group positions
135 <    cgCommVectorI->gather(snap->cgData.position,
136 <                          snap->cgIData.position);
137 <    cgCommVectorJ->gather(snap->cgData.position,
138 <                          snap->cgJData.position);
135 >    cgCommVectorRow->gather(snap_->cgData.position,
136 >                            cgRowData.position);
137 >    cgCommVectorColumn->gather(snap_->cgData.position,
138 >                               cgColData.position);
139      
140      // if needed, gather the atomic rotation matrices
141 <    if (snap->atomData.getStorageLayout() & DataStorage::dslAmat) {
142 <      AtomCommMatrixI->gather(snap->atomData.aMat,
143 <                              snap->atomIData.aMat);
144 <      AtomCommMatrixJ->gather(snap->atomData.aMat,
145 <                              snap->atomJData.aMat);
141 >    if (storageLayout_ & DataStorage::dslAmat) {
142 >      AtomCommMatrixRow->gather(snap_->atomData.aMat,
143 >                                atomRowData.aMat);
144 >      AtomCommMatrixColumn->gather(snap_->atomData.aMat,
145 >                                   atomColData.aMat);
146      }
147      
148      // if needed, gather the atomic eletrostatic frames
149 <    if (snap->atomData.getStorageLayout() & DataStorage::dslElectroFrame) {
150 <      AtomCommMatrixI->gather(snap->atomData.electroFrame,
151 <                              snap->atomIData.electroFrame);
152 <      AtomCommMatrixJ->gather(snap->atomData.electroFrame,
153 <                              snap->atomJData.electroFrame);
149 >    if (storageLayout_ & DataStorage::dslElectroFrame) {
150 >      AtomCommMatrixRow->gather(snap_->atomData.electroFrame,
151 >                                atomRowData.electroFrame);
152 >      AtomCommMatrixColumn->gather(snap_->atomData.electroFrame,
153 >                                   atomColData.electroFrame);
154      }
155   #endif      
156    }
157    
158 <  void ForceDecomposition::collectIntermediateData() {
158 >  void ForceMatrixDecomposition::collectIntermediateData() {
159 >    snap_ = sman_->getCurrentSnapshot();
160 >    storageLayout_ = sman_->getStorageLayout();
161   #ifdef IS_MPI
105 –    Snapshot* snap = sman_->getCurrentSnapshot();
162      
163 <    if (snap->atomData.getStorageLayout() & DataStorage::dslDensity) {
164 <      AtomCommRealI->scatter(snap->atomIData.density,
165 <                             snap->atomData.density);
166 <      std::vector<RealType> rho_tmp;
167 <      int n = snap->getNumberOfAtoms();
168 <      rho_tmp.reserve( n );
169 <      AtomCommRealJ->scatter(snap->atomJData.density, rho_tmp);
163 >    if (storageLayout_ & DataStorage::dslDensity) {
164 >      
165 >      AtomCommRealRow->scatter(atomRowData.density,
166 >                               snap_->atomData.density);
167 >      
168 >      int n = snap_->atomData.density.size();
169 >      std::vector<RealType> rho_tmp(n, 0.0);
170 >      AtomCommRealColumn->scatter(atomColData.density, rho_tmp);
171        for (int i = 0; i < n; i++)
172 <        snap->atomData.density[i] += rho_tmp[i];
172 >        snap_->atomData.density[i] += rho_tmp[i];
173      }
174   #endif
175    }
176    
177 <  void ForceDecomposition::distributeIntermediateData() {
177 >  void ForceMatrixDecomposition::distributeIntermediateData() {
178 >    snap_ = sman_->getCurrentSnapshot();
179 >    storageLayout_ = sman_->getStorageLayout();
180   #ifdef IS_MPI
181 <    Snapshot* snap = sman_->getCurrentSnapshot();
182 <    if (snap->atomData.getStorageLayout() & DataStorage::dslFunctional) {
183 <      AtomCommRealI->gather(snap->atomData.functional,
184 <                            snap->atomIData.functional);
185 <      AtomCommRealJ->gather(snap->atomData.functional,
127 <                            snap->atomJData.functional);
181 >    if (storageLayout_ & DataStorage::dslFunctional) {
182 >      AtomCommRealRow->gather(snap_->atomData.functional,
183 >                              atomRowData.functional);
184 >      AtomCommRealColumn->gather(snap_->atomData.functional,
185 >                                 atomColData.functional);
186      }
187      
188 <    if (snap->atomData.getStorageLayout() & DataStorage::dslFunctionalDerivative) {
189 <      AtomCommRealI->gather(snap->atomData.functionalDerivative,
190 <                            snap->atomIData.functionalDerivative);
191 <      AtomCommRealJ->gather(snap->atomData.functionalDerivative,
192 <                            snap->atomJData.functionalDerivative);
188 >    if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
189 >      AtomCommRealRow->gather(snap_->atomData.functionalDerivative,
190 >                              atomRowData.functionalDerivative);
191 >      AtomCommRealColumn->gather(snap_->atomData.functionalDerivative,
192 >                                 atomColData.functionalDerivative);
193      }
194   #endif
195    }
196    
197    
198 <  void ForceDecomposition::collectData() {
199 < #ifdef IS_MPI
200 <    Snapshot* snap = sman_->getCurrentSnapshot();
201 <    int n = snap->getNumberOfAtoms();
202 <
203 <    std::vector<Vector3d> frc_tmp;
146 <    frc_tmp.reserve( n );
198 >  void ForceMatrixDecomposition::collectData() {
199 >    snap_ = sman_->getCurrentSnapshot();
200 >    storageLayout_ = sman_->getStorageLayout();
201 > #ifdef IS_MPI    
202 >    int n = snap_->atomData.force.size();
203 >    vector<Vector3d> frc_tmp(n, V3Zero);
204      
205 <    AtomCommVectorI->scatter(snap->atomIData.force, frc_tmp);
206 <    for (int i = 0; i < n; i++)
207 <      snap->atomData.force[i] += frc_tmp[i];
205 >    AtomCommVectorRow->scatter(atomRowData.force, frc_tmp);
206 >    for (int i = 0; i < n; i++) {
207 >      snap_->atomData.force[i] += frc_tmp[i];
208 >      frc_tmp[i] = 0.0;
209 >    }
210      
211 <    AtomCommVectorJ->scatter(snap->atomJData.force, frc_tmp);
211 >    AtomCommVectorColumn->scatter(atomColData.force, frc_tmp);
212      for (int i = 0; i < n; i++)
213 <      snap->atomData.force[i] += frc_tmp[i];
213 >      snap_->atomData.force[i] += frc_tmp[i];
214      
215      
216 <    if (snap->atomData.getStorageLayout() & DataStorage::dslTorque) {
217 <      std::vector<Vector3d> trq_tmp;
218 <      trq_tmp.reserve( n );
216 >    if (storageLayout_ & DataStorage::dslTorque) {
217 >
218 >      int nt = snap_->atomData.force.size();
219 >      vector<Vector3d> trq_tmp(nt, V3Zero);
220 >
221 >      AtomCommVectorRow->scatter(atomRowData.torque, trq_tmp);
222 >      for (int i = 0; i < n; i++) {
223 >        snap_->atomData.torque[i] += trq_tmp[i];
224 >        trq_tmp[i] = 0.0;
225 >      }
226        
227 <      AtomCommVectorI->scatter(snap->atomIData.torque, trq_tmp);
227 >      AtomCommVectorColumn->scatter(atomColData.torque, trq_tmp);
228        for (int i = 0; i < n; i++)
229 <        snap->atomData.torque[i] += trq_tmp[i];
164 <      
165 <      AtomCommVectorJ->scatter(snap->atomJData.torque, trq_tmp);
166 <      for (int i = 0; i < n; i++)
167 <        snap->atomData.torque[i] += trq_tmp[i];
229 >        snap_->atomData.torque[i] += trq_tmp[i];
230      }
231      
232 <    // Still need pot!
232 >    int nLocal = snap_->getNumberOfAtoms();
233 >
234 >    vector<vector<RealType> > pot_temp(N_INTERACTION_FAMILIES,
235 >                                       vector<RealType> (nLocal, 0.0));
236      
237 +    for (int i = 0; i < N_INTERACTION_FAMILIES; i++) {
238 +      AtomCommRealRow->scatter(pot_row[i], pot_temp[i]);
239 +      for (int ii = 0;  ii < pot_temp[i].size(); ii++ ) {
240 +        pot_local[i] += pot_temp[i][ii];
241 +      }
242 +    }
243 + #endif
244 +  }
245  
246 +  
247 +  Vector3d ForceMatrixDecomposition::getIntergroupVector(int cg1, int cg2){
248 +    Vector3d d;
249 +    
250 + #ifdef IS_MPI
251 +    d = cgColData.position[cg2] - cgRowData.position[cg1];
252 + #else
253 +    d = snap_->cgData.position[cg2] - snap_->cgData.position[cg1];
254 + #endif
255 +    
256 +    snap_->wrapVector(d);
257 +    return d;    
258 +  }
259  
260 +
261 +  Vector3d ForceMatrixDecomposition::getAtomToGroupVectorRow(int atom1, int cg1){
262 +
263 +    Vector3d d;
264 +    
265 + #ifdef IS_MPI
266 +    d = cgRowData.position[cg1] - atomRowData.position[atom1];
267 + #else
268 +    d = snap_->cgData.position[cg1] - snap_->atomData.position[atom1];
269   #endif
270 +
271 +    snap_->wrapVector(d);
272 +    return d;    
273    }
274    
275 +  Vector3d ForceMatrixDecomposition::getAtomToGroupVectorColumn(int atom2, int cg2){
276 +    Vector3d d;
277 +    
278 + #ifdef IS_MPI
279 +    d = cgColData.position[cg2] - atomColData.position[atom2];
280 + #else
281 +    d = snap_->cgData.position[cg2] - snap_->atomData.position[atom2];
282 + #endif
283 +    
284 +    snap_->wrapVector(d);
285 +    return d;    
286 +  }
287 +    
288 +  Vector3d ForceMatrixDecomposition::getInteratomicVector(int atom1, int atom2){
289 +    Vector3d d;
290 +    
291 + #ifdef IS_MPI
292 +    d = atomColData.position[atom2] - atomRowData.position[atom1];
293 + #else
294 +    d = snap_->atomData.position[atom2] - snap_->atomData.position[atom1];
295 + #endif
296 +
297 +    snap_->wrapVector(d);
298 +    return d;    
299 +  }
300 +
301 +  void ForceMatrixDecomposition::addForceToAtomRow(int atom1, Vector3d fg){
302 + #ifdef IS_MPI
303 +    atomRowData.force[atom1] += fg;
304 + #else
305 +    snap_->atomData.force[atom1] += fg;
306 + #endif
307 +  }
308 +
309 +  void ForceMatrixDecomposition::addForceToAtomColumn(int atom2, Vector3d fg){
310 + #ifdef IS_MPI
311 +    atomColData.force[atom2] += fg;
312 + #else
313 +    snap_->atomData.force[atom2] += fg;
314 + #endif
315 +
316 +  }
317 +
318 +    // filling interaction blocks with pointers
319 +  InteractionData ForceMatrixDecomposition::fillInteractionData(int atom1, int atom2) {    
320 +
321 +    InteractionData idat;
322 + #ifdef IS_MPI
323 +    if (storageLayout_ & DataStorage::dslAmat) {
324 +      idat.A1 = atomRowData.aMat[atom1];
325 +      idat.A2 = atomColData.aMat[atom2];
326 +    }
327 +
328 +    if (storageLayout_ & DataStorage::dslElectroFrame) {
329 +      idat.eFrame1 = atomRowData.electroFrame[atom1];
330 +      idat.eFrame2 = atomColData.electroFrame[atom2];
331 +    }
332 +
333 +    if (storageLayout_ & DataStorage::dslTorque) {
334 +      idat.t1 = atomRowData.torque[atom1];
335 +      idat.t2 = atomColData.torque[atom2];
336 +    }
337 +
338 +    if (storageLayout_ & DataStorage::dslDensity) {
339 +      idat.rho1 = atomRowData.density[atom1];
340 +      idat.rho2 = atomColData.density[atom2];
341 +    }
342 +
343 +    if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
344 +      idat.dfrho1 = atomRowData.functionalDerivative[atom1];
345 +      idat.dfrho2 = atomColData.functionalDerivative[atom2];
346 +    }
347 + #endif
348 +    
349 +  }
350 +  InteractionData ForceMatrixDecomposition::fillSkipData(int atom1, int atom2){
351 +  }
352 +  SelfData ForceMatrixDecomposition::fillSelfData(int atom1) {
353 +  }
354 +
355 +  
356   } //end namespace OpenMD

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