[ViewVC] Diff of: OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp

Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1577 by gezelter, Wed Jun 8 20:26:56 2011 UTC vs.
Revision 1590 by gezelter, Mon Jul 11 01:39:49 2011 UTC

#	Line 57 \| Line 57 \| namespace OpenMD {
57		storageLayout_ = sman_->getStorageLayout();
58		ff_ = info_->getForceField();
59		nLocal_ = snap_->getNumberOfAtoms();
60	<
60	>
61		nGroups_ = info_->getNLocalCutoffGroups();
62		// gather the information for atomtype IDs (atids):
63	<	identsLocal = info_->getIdentArray();
63	>	idents = info_->getIdentArray();
64		AtomLocalToGlobal = info_->getGlobalAtomIndices();
65		cgLocalToGlobal = info_->getGlobalGroupIndices();
66		vector<int> globalGroupMembership = info_->getGlobalGroupMembership();
67	–	vector<RealType> massFactorsLocal = info_->getMassFactors();
68	–	PairList excludes = info_->getExcludedInteractions();
69	–	PairList oneTwo = info_->getOneTwoInteractions();
70	–	PairList oneThree = info_->getOneThreeInteractions();
71	–	PairList oneFour = info_->getOneFourInteractions();
67
68	+	massFactors = info_->getMassFactors();
69	+
70	+	PairList* excludes = info_->getExcludedInteractions();
71	+	PairList* oneTwo = info_->getOneTwoInteractions();
72	+	PairList* oneThree = info_->getOneThreeInteractions();
73	+	PairList* oneFour = info_->getOneFourInteractions();
74	+
75		#ifdef IS_MPI
76
77		AtomCommIntRow = new Communicator<Row,int>(nLocal_);
#	Line 107 \| Line 109 \| namespace OpenMD {
109		identsRow.resize(nAtomsInRow_);
110		identsCol.resize(nAtomsInCol_);
111
112	<	AtomCommIntRow->gather(identsLocal, identsRow);
113	<	AtomCommIntColumn->gather(identsLocal, identsCol);
112	>	AtomCommIntRow->gather(idents, identsRow);
113	>	AtomCommIntColumn->gather(idents, identsCol);
114
115	+	// allocate memory for the parallel objects
116	+	AtomRowToGlobal.resize(nAtomsInRow_);
117	+	AtomColToGlobal.resize(nAtomsInCol_);
118	+	cgRowToGlobal.resize(nGroupsInRow_);
119	+	cgColToGlobal.resize(nGroupsInCol_);
120	+	massFactorsRow.resize(nAtomsInRow_);
121	+	massFactorsCol.resize(nAtomsInCol_);
122	+	pot_row.resize(nAtomsInRow_);
123	+	pot_col.resize(nAtomsInCol_);
124	+
125		AtomCommIntRow->gather(AtomLocalToGlobal, AtomRowToGlobal);
126		AtomCommIntColumn->gather(AtomLocalToGlobal, AtomColToGlobal);
127
128		cgCommIntRow->gather(cgLocalToGlobal, cgRowToGlobal);
129		cgCommIntColumn->gather(cgLocalToGlobal, cgColToGlobal);
130
131	<	AtomCommRealRow->gather(massFactorsLocal, massFactorsRow);
132	<	AtomCommRealColumn->gather(massFactorsLocal, massFactorsCol);
131	>	AtomCommRealRow->gather(massFactors, massFactorsRow);
132	>	AtomCommRealColumn->gather(massFactors, massFactorsCol);
133
134		groupListRow_.clear();
135		groupListRow_.resize(nGroupsInRow_);
#	Line 141 \| Line 153 \| namespace OpenMD {
153		}
154		}
155
156	<	skipsForRowAtom.clear();
157	<	skipsForRowAtom.resize(nAtomsInRow_);
156	>	excludesForAtom.clear();
157	>	excludesForAtom.resize(nAtomsInRow_);
158	>	toposForAtom.clear();
159	>	toposForAtom.resize(nAtomsInRow_);
160	>	topoDist.clear();
161	>	topoDist.resize(nAtomsInRow_);
162		for (int i = 0; i < nAtomsInRow_; i++) {
163		int iglob = AtomRowToGlobal[i];
148	–	for (int j = 0; j < nAtomsInCol_; j++) {
149	–	int jglob = AtomColToGlobal[j];
150	–	if (excludes.hasPair(iglob, jglob))
151	–	skipsForRowAtom[i].push_back(j);
152	–	}
153	–	}
164
155	–	toposForRowAtom.clear();
156	–	toposForRowAtom.resize(nAtomsInRow_);
157	–	for (int i = 0; i < nAtomsInRow_; i++) {
158	–	int iglob = AtomRowToGlobal[i];
159	–	int nTopos = 0;
165		for (int j = 0; j < nAtomsInCol_; j++) {
166	<	int jglob = AtomColToGlobal[j];
167	<	if (oneTwo.hasPair(iglob, jglob)) {
168	<	toposForRowAtom[i].push_back(j);
169	<	topoDistRow[i][nTopos] = 1;
170	<	nTopos++;
166	>	int jglob = AtomColToGlobal[j];
167	>
168	>	if (excludes->hasPair(iglob, jglob))
169	>	excludesForAtom[i].push_back(j);
170	>
171	>	if (oneTwo->hasPair(iglob, jglob)) {
172	>	toposForAtom[i].push_back(j);
173	>	topoDist[i].push_back(1);
174	>	} else {
175	>	if (oneThree->hasPair(iglob, jglob)) {
176	>	toposForAtom[i].push_back(j);
177	>	topoDist[i].push_back(2);
178	>	} else {
179	>	if (oneFour->hasPair(iglob, jglob)) {
180	>	toposForAtom[i].push_back(j);
181	>	topoDist[i].push_back(3);
182	>	}
183	>	}
184		}
167	–	if (oneThree.hasPair(iglob, jglob)) {
168	–	toposForRowAtom[i].push_back(j);
169	–	topoDistRow[i][nTopos] = 2;
170	–	nTopos++;
171	–	}
172	–	if (oneFour.hasPair(iglob, jglob)) {
173	–	toposForRowAtom[i].push_back(j);
174	–	topoDistRow[i][nTopos] = 3;
175	–	nTopos++;
176	–	}
185		}
186		}
187
188		#endif
189	+
190		groupList_.clear();
191		groupList_.resize(nGroups_);
192		for (int i = 0; i < nGroups_; i++) {
#	Line 186 \| Line 195 \| namespace OpenMD {
195		int aid = AtomLocalToGlobal[j];
196		if (globalGroupMembership[aid] == gid) {
197		groupList_[i].push_back(j);
189	–
198		}
199		}
200		}
201
202	<	skipsForLocalAtom.clear();
203	<	skipsForLocalAtom.resize(nLocal_);
202	>	excludesForAtom.clear();
203	>	excludesForAtom.resize(nLocal_);
204	>	toposForAtom.clear();
205	>	toposForAtom.resize(nLocal_);
206	>	topoDist.clear();
207	>	topoDist.resize(nLocal_);
208
209		for (int i = 0; i < nLocal_; i++) {
210		int iglob = AtomLocalToGlobal[i];
211	+
212		for (int j = 0; j < nLocal_; j++) {
213	<	int jglob = AtomLocalToGlobal[j];
214	<	if (excludes.hasPair(iglob, jglob))
215	<	skipsForLocalAtom[i].push_back(j);
216	<	}
217	<	}
218	<	toposForLocalAtom.clear();
219	<	toposForLocalAtom.resize(nLocal_);
220	<	for (int i = 0; i < nLocal_; i++) {
221	<	int iglob = AtomLocalToGlobal[i];
222	<	int nTopos = 0;
223	<	for (int j = 0; j < nLocal_; j++) {
224	<	int jglob = AtomLocalToGlobal[j];
225	<	if (oneTwo.hasPair(iglob, jglob)) {
226	<	toposForLocalAtom[i].push_back(j);
227	<	topoDistLocal[i][nTopos] = 1;
228	<	nTopos++;
213	>	int jglob = AtomLocalToGlobal[j];
214	>
215	>	if (excludes->hasPair(iglob, jglob))
216	>	excludesForAtom[i].push_back(j);
217	>
218	>	if (oneTwo->hasPair(iglob, jglob)) {
219	>	toposForAtom[i].push_back(j);
220	>	topoDist[i].push_back(1);
221	>	} else {
222	>	if (oneThree->hasPair(iglob, jglob)) {
223	>	toposForAtom[i].push_back(j);
224	>	topoDist[i].push_back(2);
225	>	} else {
226	>	if (oneFour->hasPair(iglob, jglob)) {
227	>	toposForAtom[i].push_back(j);
228	>	topoDist[i].push_back(3);
229	>	}
230	>	}
231		}
217	–	if (oneThree.hasPair(iglob, jglob)) {
218	–	toposForLocalAtom[i].push_back(j);
219	–	topoDistLocal[i][nTopos] = 2;
220	–	nTopos++;
221	–	}
222	–	if (oneFour.hasPair(iglob, jglob)) {
223	–	toposForLocalAtom[i].push_back(j);
224	–	topoDistLocal[i][nTopos] = 3;
225	–	nTopos++;
226	–	}
232		}
233	<	}
233	>	}
234	>
235	>	createGtypeCutoffMap();
236
237		}
238
239		void ForceMatrixDecomposition::createGtypeCutoffMap() {
240	<
240	>
241		RealType tol = 1e-6;
242		RealType rc;
243		int atid;
244		set<AtomType*> atypes = info_->getSimulatedAtomTypes();
245	<	vector<RealType> atypeCutoff;
246	<	atypeCutoff.resize( atypes.size() );
247	<
248	<	for (set<AtomType*>::iterator at = atypes.begin(); at != atypes.end(); ++at){
242	<	rc = interactionMan_->getSuggestedCutoffRadius(*at);
245	>	map<int, RealType> atypeCutoff;
246	>
247	>	for (set<AtomType*>::iterator at = atypes.begin();
248	>	at != atypes.end(); ++at){
249		atid = (*at)->getIdent();
250	<	atypeCutoff[atid] = rc;
250	>	if (userChoseCutoff_)
251	>	atypeCutoff[atid] = userCutoff_;
252	>	else
253	>	atypeCutoff[atid] = interactionMan_->getSuggestedCutoffRadius(*at);
254		}
255
256		vector<RealType> gTypeCutoffs;
248	–
257		// first we do a single loop over the cutoff groups to find the
258		// largest cutoff for any atypes present in this group.
259		#ifdef IS_MPI
260		vector<RealType> groupCutoffRow(nGroupsInRow_, 0.0);
261	+	groupRowToGtype.resize(nGroupsInRow_);
262		for (int cg1 = 0; cg1 < nGroupsInRow_; cg1++) {
263		vector<int> atomListRow = getAtomsInGroupRow(cg1);
264		for (vector<int>::iterator ia = atomListRow.begin();
#	Line 275 \| Line 284 \| namespace OpenMD {
284
285		}
286		vector<RealType> groupCutoffCol(nGroupsInCol_, 0.0);
287	+	groupColToGtype.resize(nGroupsInCol_);
288		for (int cg2 = 0; cg2 < nGroupsInCol_; cg2++) {
289		vector<int> atomListCol = getAtomsInGroupColumn(cg2);
290		for (vector<int>::iterator jb = atomListCol.begin();
#	Line 298 \| Line 308 \| namespace OpenMD {
308		}
309		}
310		#else
311	+
312		vector<RealType> groupCutoff(nGroups_, 0.0);
313	+	groupToGtype.resize(nGroups_);
314		for (int cg1 = 0; cg1 < nGroups_; cg1++) {
315	+
316		groupCutoff[cg1] = 0.0;
317		vector<int> atomList = getAtomsInGroupRow(cg1);
318	+
319		for (vector<int>::iterator ia = atomList.begin();
320		ia != atomList.end(); ++ia) {
321		int atom1 = (*ia);
322	<	atid = identsLocal[atom1];
322	>	atid = idents[atom1];
323		if (atypeCutoff[atid] > groupCutoff[cg1]) {
324		groupCutoff[cg1] = atypeCutoff[atid];
325		}
#	Line 327 \| Line 341 \| namespace OpenMD {
341
342		// Now we find the maximum group cutoff value present in the simulation
343
344	<	vector<RealType>::iterator groupMaxLoc = max_element(gTypeCutoffs.begin(), gTypeCutoffs.end());
345	<	RealType groupMax = *groupMaxLoc;
344	>	RealType groupMax = *max_element(gTypeCutoffs.begin(),
345	>	gTypeCutoffs.end());
346
347		#ifdef IS_MPI
348	<	MPI::COMM_WORLD.Allreduce(&groupMax, &groupMax, 1, MPI::REALTYPE, MPI::MAX);
348	>	MPI::COMM_WORLD.Allreduce(&groupMax, &groupMax, 1, MPI::REALTYPE,
349	>	MPI::MAX);
350		#endif
351
352		RealType tradRcut = groupMax;
353
354		for (int i = 0; i < gTypeCutoffs.size(); i++) {
355	<	for (int j = 0; j < gTypeCutoffs.size(); j++) {
341	<
355	>	for (int j = 0; j < gTypeCutoffs.size(); j++) {
356		RealType thisRcut;
357		switch(cutoffPolicy_) {
358		case TRADITIONAL:
359		thisRcut = tradRcut;
360	+	break;
361		case MIX:
362		thisRcut = 0.5 * (gTypeCutoffs[i] + gTypeCutoffs[j]);
363	+	break;
364		case MAX:
365		thisRcut = max(gTypeCutoffs[i], gTypeCutoffs[j]);
366	+	break;
367		default:
368		sprintf(painCave.errMsg,
369		"ForceMatrixDecomposition::createGtypeCutoffMap "
370		"hit an unknown cutoff policy!\n");
371		painCave.severity = OPENMD_ERROR;
372		painCave.isFatal = 1;
373	<	simError();
373	>	simError();
374	>	break;
375		}
376
377		pair<int,int> key = make_pair(i,j);
#	Line 371 \| Line 389 \| namespace OpenMD {
389		if (abs(gTypeCutoffMap[key].first - userCutoff_) > 0.0001) {
390		sprintf(painCave.errMsg,
391		"ForceMatrixDecomposition::createGtypeCutoffMap "
392	<	"user-specified rCut does not match computed group Cutoff\n");
392	>	"user-specified rCut (%lf) does not match computed group Cutoff\n", userCutoff_);
393		painCave.severity = OPENMD_ERROR;
394		painCave.isFatal = 1;
395		simError();
#	Line 383 \| Line 401 \| namespace OpenMD {
401
402
403		groupCutoffs ForceMatrixDecomposition::getGroupCutoffs(int cg1, int cg2) {
404	<	int i, j;
387	<
404	>	int i, j;
405		#ifdef IS_MPI
406		i = groupRowToGtype[cg1];
407		j = groupColToGtype[cg2];
408		#else
409		i = groupToGtype[cg1];
410		j = groupToGtype[cg2];
411	<	#endif
395	<
411	>	#endif
412		return gTypeCutoffMap[make_pair(i,j)];
413		}
414
415	+	int ForceMatrixDecomposition::getTopologicalDistance(int atom1, int atom2) {
416	+	for (int j = 0; j < toposForAtom[atom1].size(); j++) {
417	+	if (toposForAtom[atom1][j] == atom2)
418	+	return topoDist[atom1][j];
419	+	}
420	+	return 0;
421	+	}
422
423		void ForceMatrixDecomposition::zeroWorkArrays() {
424	+	pairwisePot = 0.0;
425	+	embeddingPot = 0.0;
426
402	–	for (int j = 0; j < N_INTERACTION_FAMILIES; j++) {
403	–	longRangePot_[j] = 0.0;
404	–	}
405	–
427		#ifdef IS_MPI
428		if (storageLayout_ & DataStorage::dslForce) {
429		fill(atomRowData.force.begin(), atomRowData.force.end(), V3Zero);
#	Line 418 \| Line 439 \| namespace OpenMD {
439		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
440
441		fill(pot_col.begin(), pot_col.end(),
442	<	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
422	<
423	<	pot_local = Vector<RealType, N_INTERACTION_FAMILIES>(0.0);
442	>	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
443
444		if (storageLayout_ & DataStorage::dslParticlePot) {
445	<	fill(atomRowData.particlePot.begin(), atomRowData.particlePot.end(), 0.0);
446	<	fill(atomColData.particlePot.begin(), atomColData.particlePot.end(), 0.0);
445	>	fill(atomRowData.particlePot.begin(), atomRowData.particlePot.end(),
446	>	0.0);
447	>	fill(atomColData.particlePot.begin(), atomColData.particlePot.end(),
448	>	0.0);
449		}
450
451		if (storageLayout_ & DataStorage::dslDensity) {
#	Line 433 \| Line 454 \| namespace OpenMD {
454		}
455
456		if (storageLayout_ & DataStorage::dslFunctional) {
457	<	fill(atomRowData.functional.begin(), atomRowData.functional.end(), 0.0);
458	<	fill(atomColData.functional.begin(), atomColData.functional.end(), 0.0);
457	>	fill(atomRowData.functional.begin(), atomRowData.functional.end(),
458	>	0.0);
459	>	fill(atomColData.functional.begin(), atomColData.functional.end(),
460	>	0.0);
461		}
462
463		if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
#	Line 444 \| Line 467 \| namespace OpenMD {
467		atomColData.functionalDerivative.end(), 0.0);
468		}
469
470	<	#else
471	<
470	>	if (storageLayout_ & DataStorage::dslSkippedCharge) {
471	>	fill(atomRowData.skippedCharge.begin(),
472	>	atomRowData.skippedCharge.end(), 0.0);
473	>	fill(atomColData.skippedCharge.begin(),
474	>	atomColData.skippedCharge.end(), 0.0);
475	>	}
476	>
477	>	#endif
478	>	// even in parallel, we need to zero out the local arrays:
479	>
480		if (storageLayout_ & DataStorage::dslParticlePot) {
481		fill(snap_->atomData.particlePot.begin(),
482		snap_->atomData.particlePot.end(), 0.0);
#	Line 463 \| Line 494 \| namespace OpenMD {
494		fill(snap_->atomData.functionalDerivative.begin(),
495		snap_->atomData.functionalDerivative.end(), 0.0);
496		}
497	<	#endif
497	>	if (storageLayout_ & DataStorage::dslSkippedCharge) {
498	>	fill(snap_->atomData.skippedCharge.begin(),
499	>	snap_->atomData.skippedCharge.end(), 0.0);
500	>	}
501
502		}
503
#	Line 500 \| Line 534 \| namespace OpenMD {
534		AtomCommMatrixColumn->gather(snap_->atomData.electroFrame,
535		atomColData.electroFrame);
536		}
537	+
538		#endif
539		}
540
#	Line 566 \| Line 601 \| namespace OpenMD {
601		AtomCommVectorColumn->scatter(atomColData.force, frc_tmp);
602		for (int i = 0; i < n; i++)
603		snap_->atomData.force[i] += frc_tmp[i];
604	<
570	<
604	>
605		if (storageLayout_ & DataStorage::dslTorque) {
606
607	<	int nt = snap_->atomData.force.size();
607	>	int nt = snap_->atomData.torque.size();
608		vector<Vector3d> trq_tmp(nt, V3Zero);
609
610		AtomCommVectorRow->scatter(atomRowData.torque, trq_tmp);
611	<	for (int i = 0; i < n; i++) {
611	>	for (int i = 0; i < nt; i++) {
612		snap_->atomData.torque[i] += trq_tmp[i];
613		trq_tmp[i] = 0.0;
614		}
615
616		AtomCommVectorColumn->scatter(atomColData.torque, trq_tmp);
617	<	for (int i = 0; i < n; i++)
617	>	for (int i = 0; i < nt; i++)
618		snap_->atomData.torque[i] += trq_tmp[i];
619		}
620	+
621	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
622	+
623	+	int ns = snap_->atomData.skippedCharge.size();
624	+	vector<RealType> skch_tmp(ns, 0.0);
625	+
626	+	AtomCommRealRow->scatter(atomRowData.skippedCharge, skch_tmp);
627	+	for (int i = 0; i < ns; i++) {
628	+	snap_->atomData.skippedCharge[i] += skch_tmp[i];
629	+	skch_tmp[i] = 0.0;
630	+	}
631	+
632	+	AtomCommRealColumn->scatter(atomColData.skippedCharge, skch_tmp);
633	+	for (int i = 0; i < ns; i++)
634	+	snap_->atomData.skippedCharge[i] += skch_tmp[i];
635	+	}
636
637		nLocal_ = snap_->getNumberOfAtoms();
638
#	Line 594 \| Line 644 \| namespace OpenMD {
644		AtomCommPotRow->scatter(pot_row, pot_temp);
645
646		for (int ii = 0; ii < pot_temp.size(); ii++ )
647	<	pot_local += pot_temp[ii];
647	>	pairwisePot += pot_temp[ii];
648
649		fill(pot_temp.begin(), pot_temp.end(),
650		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
#	Line 602 \| Line 652 \| namespace OpenMD {
652		AtomCommPotColumn->scatter(pot_col, pot_temp);
653
654		for (int ii = 0; ii < pot_temp.size(); ii++ )
655	<	pot_local += pot_temp[ii];
606	<
655	>	pairwisePot += pot_temp[ii];
656		#endif
657	+
658		}
659
660		int ForceMatrixDecomposition::getNAtomsInRow() {
#	Line 679 \| Line 729 \| namespace OpenMD {
729		#ifdef IS_MPI
730		return massFactorsRow[atom1];
731		#else
732	<	return massFactorsLocal[atom1];
732	>	return massFactors[atom1];
733		#endif
734		}
735
#	Line 687 \| Line 737 \| namespace OpenMD {
737		#ifdef IS_MPI
738		return massFactorsCol[atom2];
739		#else
740	<	return massFactorsLocal[atom2];
740	>	return massFactors[atom2];
741		#endif
742
743		}
#	Line 705 \| Line 755 \| namespace OpenMD {
755		return d;
756		}
757
758	<	vector<int> ForceMatrixDecomposition::getSkipsForRowAtom(int atom1) {
759	<	#ifdef IS_MPI
710	<	return skipsForRowAtom[atom1];
711	<	#else
712	<	return skipsForLocalAtom[atom1];
713	<	#endif
758	>	vector<int> ForceMatrixDecomposition::getExcludesForAtom(int atom1) {
759	>	return excludesForAtom[atom1];
760		}
761
762		/**
763	<	* There are a number of reasons to skip a pair or a
718	<	* particle. Mostly we do this to exclude atoms who are involved in
719	<	* short range interactions (bonds, bends, torsions), but we also
720	<	* need to exclude some overcounted interactions that result from
763	>	* We need to exclude some overcounted interactions that result from
764		* the parallel decomposition.
765		*/
766		bool ForceMatrixDecomposition::skipAtomPair(int atom1, int atom2) {
#	Line 737 \| Line 780 \| namespace OpenMD {
780		} else {
781		if ((unique_id_1 + unique_id_2) % 2 == 1) return true;
782		}
740	–	#else
741	–	// in the normal loop, the atom numbers are unique
742	–	unique_id_1 = atom1;
743	–	unique_id_2 = atom2;
783		#endif
784	<
746	<	#ifdef IS_MPI
747	<	for (vector<int>::iterator i = skipsForRowAtom[atom1].begin();
748	<	i != skipsForRowAtom[atom1].end(); ++i) {
749	<	if ( (*i) == unique_id_2 ) return true;
750	<	}
751	<	#else
752	<	for (vector<int>::iterator i = skipsForLocalAtom[atom1].begin();
753	<	i != skipsForLocalAtom[atom1].end(); ++i) {
754	<	if ( (*i) == unique_id_2 ) return true;
755	<	}
756	<	#endif
784	>	return false;
785		}
786
787	<	int ForceMatrixDecomposition::getTopoDistance(int atom1, int atom2) {
787	>	/**
788	>	* We need to handle the interactions for atoms who are involved in
789	>	* the same rigid body as well as some short range interactions
790	>	* (bonds, bends, torsions) differently from other interactions.
791	>	* We'll still visit the pairwise routines, but with a flag that
792	>	* tells those routines to exclude the pair from direct long range
793	>	* interactions. Some indirect interactions (notably reaction
794	>	* field) must still be handled for these pairs.
795	>	*/
796	>	bool ForceMatrixDecomposition::excludeAtomPair(int atom1, int atom2) {
797	>	int unique_id_2;
798
799		#ifdef IS_MPI
800	<	for (int i = 0; i < toposForRowAtom[atom1].size(); i++) {
801	<	if ( toposForRowAtom[atom1][i] == atom2 ) return topoDistRow[atom1][i];
764	<	}
800	>	// in MPI, we have to look up the unique IDs for the row atom.
801	>	unique_id_2 = AtomColToGlobal[atom2];
802		#else
803	<	for (int i = 0; i < toposForLocalAtom[atom1].size(); i++) {
804	<	if ( toposForLocalAtom[atom1][i] == atom2 ) return topoDistLocal[atom1][i];
768	<	}
803	>	// in the normal loop, the atom numbers are unique
804	>	unique_id_2 = atom2;
805		#endif
806	+
807	+	for (vector<int>::iterator i = excludesForAtom[atom1].begin();
808	+	i != excludesForAtom[atom1].end(); ++i) {
809	+	if ( (*i) == unique_id_2 ) return true;
810	+	}
811
812	<	// zero is default for unconnected (i.e. normal) pair interactions
772	<	return 0;
812	>	return false;
813		}
814
815	+
816		void ForceMatrixDecomposition::addForceToAtomRow(int atom1, Vector3d fg){
817		#ifdef IS_MPI
818		atomRowData.force[atom1] += fg;
#	Line 789 \| Line 830 \| namespace OpenMD {
830		}
831
832		// filling interaction blocks with pointers
833	<	InteractionData ForceMatrixDecomposition::fillInteractionData(int atom1, int atom2) {
834	<	InteractionData idat;
833	>	void ForceMatrixDecomposition::fillInteractionData(InteractionData &idat,
834	>	int atom1, int atom2) {
835
836	+	idat.excluded = excludeAtomPair(atom1, atom2);
837	+
838		#ifdef IS_MPI
839
840		idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
841		ff_->getAtomType(identsCol[atom2]) );
799	–
842
843		if (storageLayout_ & DataStorage::dslAmat) {
844		idat.A1 = &(atomRowData.aMat[atom1]);
#	Line 833 \| Line 875 \| namespace OpenMD {
875		idat.particlePot2 = &(atomColData.particlePot[atom2]);
876		}
877
878	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
879	+	idat.skippedCharge1 = &(atomRowData.skippedCharge[atom1]);
880	+	idat.skippedCharge2 = &(atomColData.skippedCharge[atom2]);
881	+	}
882	+
883		#else
884
885	<	idat.atypes = make_pair( ff_->getAtomType(identsLocal[atom1]),
886	<	ff_->getAtomType(identsLocal[atom2]) );
885	>	idat.atypes = make_pair( ff_->getAtomType(idents[atom1]),
886	>	ff_->getAtomType(idents[atom2]) );
887
888		if (storageLayout_ & DataStorage::dslAmat) {
889		idat.A1 = &(snap_->atomData.aMat[atom1]);
#	Line 853 \| Line 900 \| namespace OpenMD {
900		idat.t2 = &(snap_->atomData.torque[atom2]);
901		}
902
903	<	if (storageLayout_ & DataStorage::dslDensity) {
903	>	if (storageLayout_ & DataStorage::dslDensity) {
904		idat.rho1 = &(snap_->atomData.density[atom1]);
905		idat.rho2 = &(snap_->atomData.density[atom2]);
906		}
#	Line 873 \| Line 920 \| namespace OpenMD {
920		idat.particlePot2 = &(snap_->atomData.particlePot[atom2]);
921		}
922
923	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
924	+	idat.skippedCharge1 = &(snap_->atomData.skippedCharge[atom1]);
925	+	idat.skippedCharge2 = &(snap_->atomData.skippedCharge[atom2]);
926	+	}
927		#endif
877	–	return idat;
928		}
929
930
931	<	void ForceMatrixDecomposition::unpackInteractionData(InteractionData idat, int atom1, int atom2) {
931	>	void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) {
932		#ifdef IS_MPI
933		pot_row[atom1] += 0.5 * *(idat.pot);
934		pot_col[atom2] += 0.5 * *(idat.pot);
#	Line 886 \| Line 936 \| namespace OpenMD {
936		atomRowData.force[atom1] += *(idat.f1);
937		atomColData.force[atom2] -= *(idat.f1);
938		#else
939	<	longRangePot_ += *(idat.pot);
940	<
939	>	pairwisePot += *(idat.pot);
940	>
941		snap_->atomData.force[atom1] += *(idat.f1);
942		snap_->atomData.force[atom2] -= *(idat.f1);
943		#endif
944	<
944	>
945		}
946
897	–
898	–	InteractionData ForceMatrixDecomposition::fillSkipData(int atom1, int atom2){
899	–
900	–	InteractionData idat;
901	–	#ifdef IS_MPI
902	–	idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
903	–	ff_->getAtomType(identsCol[atom2]) );
904	–
905	–	if (storageLayout_ & DataStorage::dslElectroFrame) {
906	–	idat.eFrame1 = &(atomRowData.electroFrame[atom1]);
907	–	idat.eFrame2 = &(atomColData.electroFrame[atom2]);
908	–	}
909	–	if (storageLayout_ & DataStorage::dslTorque) {
910	–	idat.t1 = &(atomRowData.torque[atom1]);
911	–	idat.t2 = &(atomColData.torque[atom2]);
912	–	}
913	–	#else
914	–	idat.atypes = make_pair( ff_->getAtomType(identsLocal[atom1]),
915	–	ff_->getAtomType(identsLocal[atom2]) );
916	–
917	–	if (storageLayout_ & DataStorage::dslElectroFrame) {
918	–	idat.eFrame1 = &(snap_->atomData.electroFrame[atom1]);
919	–	idat.eFrame2 = &(snap_->atomData.electroFrame[atom2]);
920	–	}
921	–	if (storageLayout_ & DataStorage::dslTorque) {
922	–	idat.t1 = &(snap_->atomData.torque[atom1]);
923	–	idat.t2 = &(snap_->atomData.torque[atom2]);
924	–	}
925	–	#endif
926	–	}
927	–
947		/*
948		* buildNeighborList
949		*
#	Line 935 \| Line 954 \| namespace OpenMD {
954
955		vector<pair<int, int> > neighborList;
956		groupCutoffs cuts;
957	+	bool doAllPairs = false;
958	+
959		#ifdef IS_MPI
960		cellListRow_.clear();
961		cellListCol_.clear();
#	Line 954 \| Line 975 \| namespace OpenMD {
975		nCells_.y() = (int) ( Hy.length() )/ rList_;
976		nCells_.z() = (int) ( Hz.length() )/ rList_;
977
978	+	// handle small boxes where the cell offsets can end up repeating cells
979	+
980	+	if (nCells_.x() < 3) doAllPairs = true;
981	+	if (nCells_.y() < 3) doAllPairs = true;
982	+	if (nCells_.z() < 3) doAllPairs = true;
983	+
984		Mat3x3d invHmat = snap_->getInvHmat();
985		Vector3d rs, scaled, dr;
986		Vector3i whichCell;
987		int cellIndex;
988	+	int nCtot = nCells_.x() * nCells_.y() * nCells_.z();
989
990		#ifdef IS_MPI
991	<	for (int i = 0; i < nGroupsInRow_; i++) {
992	<	rs = cgRowData.position[i];
965	<	// scaled positions relative to the box vectors
966	<	scaled = invHmat * rs;
967	<	// wrap the vector back into the unit box by subtracting integer box
968	<	// numbers
969	<	for (int j = 0; j < 3; j++)
970	<	scaled[j] -= roundMe(scaled[j]);
971	<
972	<	// find xyz-indices of cell that cutoffGroup is in.
973	<	whichCell.x() = nCells_.x() * scaled.x();
974	<	whichCell.y() = nCells_.y() * scaled.y();
975	<	whichCell.z() = nCells_.z() * scaled.z();
976	<
977	<	// find single index of this cell:
978	<	cellIndex = Vlinear(whichCell, nCells_);
979	<	// add this cutoff group to the list of groups in this cell;
980	<	cellListRow_[cellIndex].push_back(i);
981	<	}
982	<
983	<	for (int i = 0; i < nGroupsInCol_; i++) {
984	<	rs = cgColData.position[i];
985	<	// scaled positions relative to the box vectors
986	<	scaled = invHmat * rs;
987	<	// wrap the vector back into the unit box by subtracting integer box
988	<	// numbers
989	<	for (int j = 0; j < 3; j++)
990	<	scaled[j] -= roundMe(scaled[j]);
991	<
992	<	// find xyz-indices of cell that cutoffGroup is in.
993	<	whichCell.x() = nCells_.x() * scaled.x();
994	<	whichCell.y() = nCells_.y() * scaled.y();
995	<	whichCell.z() = nCells_.z() * scaled.z();
996	<
997	<	// find single index of this cell:
998	<	cellIndex = Vlinear(whichCell, nCells_);
999	<	// add this cutoff group to the list of groups in this cell;
1000	<	cellListCol_[cellIndex].push_back(i);
1001	<	}
991	>	cellListRow_.resize(nCtot);
992	>	cellListCol_.resize(nCtot);
993		#else
994	<	for (int i = 0; i < nGroups_; i++) {
995	<	rs = snap_->cgData.position[i];
1005	<	// scaled positions relative to the box vectors
1006	<	scaled = invHmat * rs;
1007	<	// wrap the vector back into the unit box by subtracting integer box
1008	<	// numbers
1009	<	for (int j = 0; j < 3; j++)
1010	<	scaled[j] -= roundMe(scaled[j]);
994	>	cellList_.resize(nCtot);
995	>	#endif
996
997	<	// find xyz-indices of cell that cutoffGroup is in.
998	<	whichCell.x() = nCells_.x() * scaled.x();
1014	<	whichCell.y() = nCells_.y() * scaled.y();
1015	<	whichCell.z() = nCells_.z() * scaled.z();
997	>	if (!doAllPairs) {
998	>	#ifdef IS_MPI
999
1000	<	// find single index of this cell:
1001	<	cellIndex = Vlinear(whichCell, nCells_);
1002	<	// add this cutoff group to the list of groups in this cell;
1003	<	cellList_[cellIndex].push_back(i);
1004	<	}
1000	>	for (int i = 0; i < nGroupsInRow_; i++) {
1001	>	rs = cgRowData.position[i];
1002	>
1003	>	// scaled positions relative to the box vectors
1004	>	scaled = invHmat * rs;
1005	>
1006	>	// wrap the vector back into the unit box by subtracting integer box
1007	>	// numbers
1008	>	for (int j = 0; j < 3; j++) {
1009	>	scaled[j] -= roundMe(scaled[j]);
1010	>	scaled[j] += 0.5;
1011	>	}
1012	>
1013	>	// find xyz-indices of cell that cutoffGroup is in.
1014	>	whichCell.x() = nCells_.x() * scaled.x();
1015	>	whichCell.y() = nCells_.y() * scaled.y();
1016	>	whichCell.z() = nCells_.z() * scaled.z();
1017	>
1018	>	// find single index of this cell:
1019	>	cellIndex = Vlinear(whichCell, nCells_);
1020	>
1021	>	// add this cutoff group to the list of groups in this cell;
1022	>	cellListRow_[cellIndex].push_back(i);
1023	>	}
1024	>
1025	>	for (int i = 0; i < nGroupsInCol_; i++) {
1026	>	rs = cgColData.position[i];
1027	>
1028	>	// scaled positions relative to the box vectors
1029	>	scaled = invHmat * rs;
1030	>
1031	>	// wrap the vector back into the unit box by subtracting integer box
1032	>	// numbers
1033	>	for (int j = 0; j < 3; j++) {
1034	>	scaled[j] -= roundMe(scaled[j]);
1035	>	scaled[j] += 0.5;
1036	>	}
1037	>
1038	>	// find xyz-indices of cell that cutoffGroup is in.
1039	>	whichCell.x() = nCells_.x() * scaled.x();
1040	>	whichCell.y() = nCells_.y() * scaled.y();
1041	>	whichCell.z() = nCells_.z() * scaled.z();
1042	>
1043	>	// find single index of this cell:
1044	>	cellIndex = Vlinear(whichCell, nCells_);
1045	>
1046	>	// add this cutoff group to the list of groups in this cell;
1047	>	cellListCol_[cellIndex].push_back(i);
1048	>	}
1049	>	#else
1050	>	for (int i = 0; i < nGroups_; i++) {
1051	>	rs = snap_->cgData.position[i];
1052	>
1053	>	// scaled positions relative to the box vectors
1054	>	scaled = invHmat * rs;
1055	>
1056	>	// wrap the vector back into the unit box by subtracting integer box
1057	>	// numbers
1058	>	for (int j = 0; j < 3; j++) {
1059	>	scaled[j] -= roundMe(scaled[j]);
1060	>	scaled[j] += 0.5;
1061	>	}
1062	>
1063	>	// find xyz-indices of cell that cutoffGroup is in.
1064	>	whichCell.x() = nCells_.x() * scaled.x();
1065	>	whichCell.y() = nCells_.y() * scaled.y();
1066	>	whichCell.z() = nCells_.z() * scaled.z();
1067	>
1068	>	// find single index of this cell:
1069	>	cellIndex = Vlinear(whichCell, nCells_);
1070	>
1071	>	// add this cutoff group to the list of groups in this cell;
1072	>	cellList_[cellIndex].push_back(i);
1073	>	}
1074		#endif
1075
1076	<	for (int m1z = 0; m1z < nCells_.z(); m1z++) {
1077	<	for (int m1y = 0; m1y < nCells_.y(); m1y++) {
1078	<	for (int m1x = 0; m1x < nCells_.x(); m1x++) {
1079	<	Vector3i m1v(m1x, m1y, m1z);
1080	<	int m1 = Vlinear(m1v, nCells_);
1029	<
1030	<	for (vector<Vector3i>::iterator os = cellOffsets_.begin();
1031	<	os != cellOffsets_.end(); ++os) {
1076	>	for (int m1z = 0; m1z < nCells_.z(); m1z++) {
1077	>	for (int m1y = 0; m1y < nCells_.y(); m1y++) {
1078	>	for (int m1x = 0; m1x < nCells_.x(); m1x++) {
1079	>	Vector3i m1v(m1x, m1y, m1z);
1080	>	int m1 = Vlinear(m1v, nCells_);
1081
1082	<	Vector3i m2v = m1v + (*os);
1083	<
1084	<	if (m2v.x() >= nCells_.x()) {
1085	<	m2v.x() = 0;
1086	<	} else if (m2v.x() < 0) {
1087	<	m2v.x() = nCells_.x() - 1;
1088	<	}
1089	<
1090	<	if (m2v.y() >= nCells_.y()) {
1091	<	m2v.y() = 0;
1092	<	} else if (m2v.y() < 0) {
1093	<	m2v.y() = nCells_.y() - 1;
1094	<	}
1095	<
1096	<	if (m2v.z() >= nCells_.z()) {
1097	<	m2v.z() = 0;
1098	<	} else if (m2v.z() < 0) {
1099	<	m2v.z() = nCells_.z() - 1;
1100	<	}
1101	<
1102	<	int m2 = Vlinear (m2v, nCells_);
1103	<
1082	>	for (vector<Vector3i>::iterator os = cellOffsets_.begin();
1083	>	os != cellOffsets_.end(); ++os) {
1084	>
1085	>	Vector3i m2v = m1v + (*os);
1086	>
1087	>	if (m2v.x() >= nCells_.x()) {
1088	>	m2v.x() = 0;
1089	>	} else if (m2v.x() < 0) {
1090	>	m2v.x() = nCells_.x() - 1;
1091	>	}
1092	>
1093	>	if (m2v.y() >= nCells_.y()) {
1094	>	m2v.y() = 0;
1095	>	} else if (m2v.y() < 0) {
1096	>	m2v.y() = nCells_.y() - 1;
1097	>	}
1098	>
1099	>	if (m2v.z() >= nCells_.z()) {
1100	>	m2v.z() = 0;
1101	>	} else if (m2v.z() < 0) {
1102	>	m2v.z() = nCells_.z() - 1;
1103	>	}
1104	>
1105	>	int m2 = Vlinear (m2v, nCells_);
1106	>
1107		#ifdef IS_MPI
1108	<	for (vector<int>::iterator j1 = cellListRow_[m1].begin();
1109	<	j1 != cellListRow_[m1].end(); ++j1) {
1110	<	for (vector<int>::iterator j2 = cellListCol_[m2].begin();
1111	<	j2 != cellListCol_[m2].end(); ++j2) {
1112	<
1113	<	// Always do this if we're in different cells or if
1114	<	// we're in the same cell and the global index of the
1115	<	// j2 cutoff group is less than the j1 cutoff group
1116	<
1117	<	if (m2 != m1 \|\| cgColToGlobal[(j2)] < cgRowToGlobal[(j1)]) {
1118	<	dr = cgColData.position[(j2)] - cgRowData.position[(j1)];
1119	<	snap_->wrapVector(dr);
1120	<	cuts = getGroupCutoffs( (j1), (j2) );
1121	<	if (dr.lengthSquare() < cuts.third) {
1122	<	neighborList.push_back(make_pair((j1), (j2)));
1108	>	for (vector<int>::iterator j1 = cellListRow_[m1].begin();
1109	>	j1 != cellListRow_[m1].end(); ++j1) {
1110	>	for (vector<int>::iterator j2 = cellListCol_[m2].begin();
1111	>	j2 != cellListCol_[m2].end(); ++j2) {
1112	>
1113	>	// Always do this if we're in different cells or if
1114	>	// we're in the same cell and the global index of the
1115	>	// j2 cutoff group is less than the j1 cutoff group
1116	>
1117	>	if (m2 != m1 \|\| cgColToGlobal[(j2)] < cgRowToGlobal[(j1)]) {
1118	>	dr = cgColData.position[(j2)] - cgRowData.position[(j1)];
1119	>	snap_->wrapVector(dr);
1120	>	cuts = getGroupCutoffs( (j1), (j2) );
1121	>	if (dr.lengthSquare() < cuts.third) {
1122	>	neighborList.push_back(make_pair((j1), (j2)));
1123	>	}
1124		}
1125		}
1126		}
1074	–	}
1127		#else
1128	<	for (vector<int>::iterator j1 = cellList_[m1].begin();
1129	<	j1 != cellList_[m1].end(); ++j1) {
1130	<	for (vector<int>::iterator j2 = cellList_[m2].begin();
1131	<	j2 != cellList_[m2].end(); ++j2) {
1132	<
1133	<	// Always do this if we're in different cells or if
1134	<	// we're in the same cell and the global index of the
1135	<	// j2 cutoff group is less than the j1 cutoff group
1136	<
1137	<	if (m2 != m1 \|\| (j2) < (j1)) {
1138	<	dr = snap_->cgData.position[(j2)] - snap_->cgData.position[(j1)];
1139	<	snap_->wrapVector(dr);
1140	<	cuts = getGroupCutoffs( (j1), (j2) );
1141	<	if (dr.lengthSquare() < cuts.third) {
1142	<	neighborList.push_back(make_pair((j1), (j2)));
1128	>
1129	>	for (vector<int>::iterator j1 = cellList_[m1].begin();
1130	>	j1 != cellList_[m1].end(); ++j1) {
1131	>	for (vector<int>::iterator j2 = cellList_[m2].begin();
1132	>	j2 != cellList_[m2].end(); ++j2) {
1133	>
1134	>	// Always do this if we're in different cells or if
1135	>	// we're in the same cell and the global index of the
1136	>	// j2 cutoff group is less than the j1 cutoff group
1137	>
1138	>	if (m2 != m1 \|\| (j2) < (j1)) {
1139	>	dr = snap_->cgData.position[(j2)] - snap_->cgData.position[(j1)];
1140	>	snap_->wrapVector(dr);
1141	>	cuts = getGroupCutoffs( (j1), (j2) );
1142	>	if (dr.lengthSquare() < cuts.third) {
1143	>	neighborList.push_back(make_pair((j1), (j2)));
1144	>	}
1145		}
1146		}
1147		}
1094	–	}
1148		#endif
1149	+	}
1150		}
1151		}
1152		}
1153	+	} else {
1154	+	// branch to do all cutoff group pairs
1155	+	#ifdef IS_MPI
1156	+	for (int j1 = 0; j1 < nGroupsInRow_; j1++) {
1157	+	for (int j2 = 0; j2 < nGroupsInCol_; j2++) {
1158	+	dr = cgColData.position[j2] - cgRowData.position[j1];
1159	+	snap_->wrapVector(dr);
1160	+	cuts = getGroupCutoffs( j1, j2 );
1161	+	if (dr.lengthSquare() < cuts.third) {
1162	+	neighborList.push_back(make_pair(j1, j2));
1163	+	}
1164	+	}
1165	+	}
1166	+	#else
1167	+	for (int j1 = 0; j1 < nGroups_ - 1; j1++) {
1168	+	for (int j2 = j1 + 1; j2 < nGroups_; j2++) {
1169	+	dr = snap_->cgData.position[j2] - snap_->cgData.position[j1];
1170	+	snap_->wrapVector(dr);
1171	+	cuts = getGroupCutoffs( j1, j2 );
1172	+	if (dr.lengthSquare() < cuts.third) {
1173	+	neighborList.push_back(make_pair(j1, j2));
1174	+	}
1175	+	}
1176	+	}
1177	+	#endif
1178		}
1179	<
1179	>
1180		// save the local cutoff group positions for the check that is
1181		// done on each loop:
1182		saved_CG_positions_.clear();
1183		for (int i = 0; i < nGroups_; i++)
1184		saved_CG_positions_.push_back(snap_->cgData.position[i]);
1185	<
1185	>
1186		return neighborList;
1187		}
1188		} //end namespace OpenMD

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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents): Revision 1577 by gezelter, Wed Jun 8 20:26:56 2011 UTC vs. Revision 1590 by gezelter, Mon Jul 11 01:39:49 2011 UTC

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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1577 by gezelter, Wed Jun 8 20:26:56 2011 UTC vs.
Revision 1590 by gezelter, Mon Jul 11 01:39:49 2011 UTC