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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp

Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC vs.
Revision 1771 by gezelter, Fri Jul 27 17:34:10 2012 UTC

#	Line 36 | Line 36
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).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42		#include "parallel/ForceMatrixDecomposition.hpp"
43		#include "math/SquareMatrix3.hpp"
#	Line 47 | Line 48 | namespace OpenMD {
48		using namespace std;
49		namespace OpenMD {
50
51	+	ForceMatrixDecomposition::ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {
52	+
53	+	// In a parallel computation, row and colum scans must visit all
54	+	// surrounding cells (not just the 14 upper triangular blocks that
55	+	// are used when the processor can see all pairs)
56	+	#ifdef IS_MPI
57	+	cellOffsets_.clear();
58	+	cellOffsets_.push_back( Vector3i(-1,-1,-1) );
59	+	cellOffsets_.push_back( Vector3i( 0,-1,-1) );
60	+	cellOffsets_.push_back( Vector3i( 1,-1,-1) );
61	+	cellOffsets_.push_back( Vector3i(-1, 0,-1) );
62	+	cellOffsets_.push_back( Vector3i( 0, 0,-1) );
63	+	cellOffsets_.push_back( Vector3i( 1, 0,-1) );
64	+	cellOffsets_.push_back( Vector3i(-1, 1,-1) );
65	+	cellOffsets_.push_back( Vector3i( 0, 1,-1) );
66	+	cellOffsets_.push_back( Vector3i( 1, 1,-1) );
67	+	cellOffsets_.push_back( Vector3i(-1,-1, 0) );
68	+	cellOffsets_.push_back( Vector3i( 0,-1, 0) );
69	+	cellOffsets_.push_back( Vector3i( 1,-1, 0) );
70	+	cellOffsets_.push_back( Vector3i(-1, 0, 0) );
71	+	cellOffsets_.push_back( Vector3i( 0, 0, 0) );
72	+	cellOffsets_.push_back( Vector3i( 1, 0, 0) );
73	+	cellOffsets_.push_back( Vector3i(-1, 1, 0) );
74	+	cellOffsets_.push_back( Vector3i( 0, 1, 0) );
75	+	cellOffsets_.push_back( Vector3i( 1, 1, 0) );
76	+	cellOffsets_.push_back( Vector3i(-1,-1, 1) );
77	+	cellOffsets_.push_back( Vector3i( 0,-1, 1) );
78	+	cellOffsets_.push_back( Vector3i( 1,-1, 1) );
79	+	cellOffsets_.push_back( Vector3i(-1, 0, 1) );
80	+	cellOffsets_.push_back( Vector3i( 0, 0, 1) );
81	+	cellOffsets_.push_back( Vector3i( 1, 0, 1) );
82	+	cellOffsets_.push_back( Vector3i(-1, 1, 1) );
83	+	cellOffsets_.push_back( Vector3i( 0, 1, 1) );
84	+	cellOffsets_.push_back( Vector3i( 1, 1, 1) );
85	+	#endif
86	+	}
87	+
88	+
89		/**
90		* distributeInitialData is essentially a copy of the older fortran
91		* SimulationSetup
92		*/
54	–
93		void ForceMatrixDecomposition::distributeInitialData() {
94		snap_ = sman_->getCurrentSnapshot();
95		storageLayout_ = sman_->getStorageLayout();
96		ff_ = info_->getForceField();
97		nLocal_ = snap_->getNumberOfAtoms();
98	<
98	>
99		nGroups_ = info_->getNLocalCutoffGroups();
62	–	cerr << "in dId, nGroups = " << nGroups_ << "\n";
100		// gather the information for atomtype IDs (atids):
101	<	identsLocal = info_->getIdentArray();
101	>	idents = info_->getIdentArray();
102		AtomLocalToGlobal = info_->getGlobalAtomIndices();
103		cgLocalToGlobal = info_->getGlobalGroupIndices();
104		vector<int> globalGroupMembership = info_->getGlobalGroupMembership();
105	+
106		massFactors = info_->getMassFactors();
69	–	PairList excludes = info_->getExcludedInteractions();
70	–	PairList oneTwo = info_->getOneTwoInteractions();
71	–	PairList oneThree = info_->getOneThreeInteractions();
72	–	PairList oneFour = info_->getOneFourInteractions();
107
108	+	PairList* excludes = info_->getExcludedInteractions();
109	+	PairList* oneTwo = info_->getOneTwoInteractions();
110	+	PairList* oneThree = info_->getOneThreeInteractions();
111	+	PairList* oneFour = info_->getOneFourInteractions();
112	+
113	+	if (needVelocities_)
114	+	snap_->cgData.setStorageLayout(DataStorage::dslPosition |
115	+	DataStorage::dslVelocity);
116	+	else
117	+	snap_->cgData.setStorageLayout(DataStorage::dslPosition);
118	+
119		#ifdef IS_MPI
120
121	<	AtomCommIntRow = new Communicator<Row,int>(nLocal_);
122	<	AtomCommRealRow = new Communicator<Row,RealType>(nLocal_);
78	<	AtomCommVectorRow = new Communicator<Row,Vector3d>(nLocal_);
79	<	AtomCommMatrixRow = new Communicator<Row,Mat3x3d>(nLocal_);
80	<	AtomCommPotRow = new Communicator<Row,potVec>(nLocal_);
121	>	MPI::Intracomm row = rowComm.getComm();
122	>	MPI::Intracomm col = colComm.getComm();
123
124	<	AtomCommIntColumn = new Communicator<Column,int>(nLocal_);
125	<	AtomCommRealColumn = new Communicator<Column,RealType>(nLocal_);
126	<	AtomCommVectorColumn = new Communicator<Column,Vector3d>(nLocal_);
127	<	AtomCommMatrixColumn = new Communicator<Column,Mat3x3d>(nLocal_);
128	<	AtomCommPotColumn = new Communicator<Column,potVec>(nLocal_);
124	>	AtomPlanIntRow = new Plan<int>(row, nLocal_);
125	>	AtomPlanRealRow = new Plan<RealType>(row, nLocal_);
126	>	AtomPlanVectorRow = new Plan<Vector3d>(row, nLocal_);
127	>	AtomPlanMatrixRow = new Plan<Mat3x3d>(row, nLocal_);
128	>	AtomPlanPotRow = new Plan<potVec>(row, nLocal_);
129
130	<	cgCommIntRow = new Communicator<Row,int>(nGroups_);
131	<	cgCommVectorRow = new Communicator<Row,Vector3d>(nGroups_);
132	<	cgCommIntColumn = new Communicator<Column,int>(nGroups_);
133	<	cgCommVectorColumn = new Communicator<Column,Vector3d>(nGroups_);
130	>	AtomPlanIntColumn = new Plan<int>(col, nLocal_);
131	>	AtomPlanRealColumn = new Plan<RealType>(col, nLocal_);
132	>	AtomPlanVectorColumn = new Plan<Vector3d>(col, nLocal_);
133	>	AtomPlanMatrixColumn = new Plan<Mat3x3d>(col, nLocal_);
134	>	AtomPlanPotColumn = new Plan<potVec>(col, nLocal_);
135
136	<	nAtomsInRow_ = AtomCommIntRow->getSize();
137	<	nAtomsInCol_ = AtomCommIntColumn->getSize();
138	<	nGroupsInRow_ = cgCommIntRow->getSize();
139	<	nGroupsInCol_ = cgCommIntColumn->getSize();
136	>	cgPlanIntRow = new Plan<int>(row, nGroups_);
137	>	cgPlanVectorRow = new Plan<Vector3d>(row, nGroups_);
138	>	cgPlanIntColumn = new Plan<int>(col, nGroups_);
139	>	cgPlanVectorColumn = new Plan<Vector3d>(col, nGroups_);
140
141	+	nAtomsInRow_ = AtomPlanIntRow->getSize();
142	+	nAtomsInCol_ = AtomPlanIntColumn->getSize();
143	+	nGroupsInRow_ = cgPlanIntRow->getSize();
144	+	nGroupsInCol_ = cgPlanIntColumn->getSize();
145	+
146		// Modify the data storage objects with the correct layouts and sizes:
147		atomRowData.resize(nAtomsInRow_);
148		atomRowData.setStorageLayout(storageLayout_);
#	Line 103 | Line 151 | namespace OpenMD {
151		cgRowData.resize(nGroupsInRow_);
152		cgRowData.setStorageLayout(DataStorage::dslPosition);
153		cgColData.resize(nGroupsInCol_);
154	<	cgColData.setStorageLayout(DataStorage::dslPosition);
155	<
154	>	if (needVelocities_)
155	>	// we only need column velocities if we need them.
156	>	cgColData.setStorageLayout(DataStorage::dslPosition |
157	>	DataStorage::dslVelocity);
158	>	else
159	>	cgColData.setStorageLayout(DataStorage::dslPosition);
160	>
161		identsRow.resize(nAtomsInRow_);
162		identsCol.resize(nAtomsInCol_);
163
164	<	AtomCommIntRow->gather(identsLocal, identsRow);
165	<	AtomCommIntColumn->gather(identsLocal, identsCol);
164	>	AtomPlanIntRow->gather(idents, identsRow);
165	>	AtomPlanIntColumn->gather(idents, identsCol);
166
167	<	AtomCommIntRow->gather(AtomLocalToGlobal, AtomRowToGlobal);
168	<	AtomCommIntColumn->gather(AtomLocalToGlobal, AtomColToGlobal);
169	<
117	<	cgCommIntRow->gather(cgLocalToGlobal, cgRowToGlobal);
118	<	cgCommIntColumn->gather(cgLocalToGlobal, cgColToGlobal);
167	>	// allocate memory for the parallel objects
168	>	atypesRow.resize(nAtomsInRow_);
169	>	atypesCol.resize(nAtomsInCol_);
170
171	<	AtomCommRealRow->gather(massFactors, massFactorsRow);
172	<	AtomCommRealColumn->gather(massFactors, massFactorsCol);
171	>	for (int i = 0; i < nAtomsInRow_; i++)
172	>	atypesRow[i] = ff_->getAtomType(identsRow[i]);
173	>	for (int i = 0; i < nAtomsInCol_; i++)
174	>	atypesCol[i] = ff_->getAtomType(identsCol[i]);
175
176	+	pot_row.resize(nAtomsInRow_);
177	+	pot_col.resize(nAtomsInCol_);
178	+
179	+	expot_row.resize(nAtomsInRow_);
180	+	expot_col.resize(nAtomsInCol_);
181	+
182	+	AtomRowToGlobal.resize(nAtomsInRow_);
183	+	AtomColToGlobal.resize(nAtomsInCol_);
184	+	AtomPlanIntRow->gather(AtomLocalToGlobal, AtomRowToGlobal);
185	+	AtomPlanIntColumn->gather(AtomLocalToGlobal, AtomColToGlobal);
186	+
187	+	cgRowToGlobal.resize(nGroupsInRow_);
188	+	cgColToGlobal.resize(nGroupsInCol_);
189	+	cgPlanIntRow->gather(cgLocalToGlobal, cgRowToGlobal);
190	+	cgPlanIntColumn->gather(cgLocalToGlobal, cgColToGlobal);
191	+
192	+	massFactorsRow.resize(nAtomsInRow_);
193	+	massFactorsCol.resize(nAtomsInCol_);
194	+	AtomPlanRealRow->gather(massFactors, massFactorsRow);
195	+	AtomPlanRealColumn->gather(massFactors, massFactorsCol);
196	+
197		groupListRow_.clear();
198		groupListRow_.resize(nGroupsInRow_);
199		for (int i = 0; i < nGroupsInRow_; i++) {
#	Line 142 | Line 216 | namespace OpenMD {
216		}
217		}
218
219	<	skipsForAtom.clear();
220	<	skipsForAtom.resize(nAtomsInRow_);
219	>	excludesForAtom.clear();
220	>	excludesForAtom.resize(nAtomsInRow_);
221		toposForAtom.clear();
222		toposForAtom.resize(nAtomsInRow_);
223		topoDist.clear();
#	Line 154 | Line 228 | namespace OpenMD {
228		for (int j = 0; j < nAtomsInCol_; j++) {
229		int jglob = AtomColToGlobal[j];
230
231	<	if (excludes.hasPair(iglob, jglob))
232	<	skipsForAtom[i].push_back(j);
231	>	if (excludes->hasPair(iglob, jglob))
232	>	excludesForAtom[i].push_back(j);
233
234	<	if (oneTwo.hasPair(iglob, jglob)) {
234	>	if (oneTwo->hasPair(iglob, jglob)) {
235		toposForAtom[i].push_back(j);
236		topoDist[i].push_back(1);
237		} else {
238	<	if (oneThree.hasPair(iglob, jglob)) {
238	>	if (oneThree->hasPair(iglob, jglob)) {
239		toposForAtom[i].push_back(j);
240		topoDist[i].push_back(2);
241		} else {
242	<	if (oneFour.hasPair(iglob, jglob)) {
242	>	if (oneFour->hasPair(iglob, jglob)) {
243		toposForAtom[i].push_back(j);
244		topoDist[i].push_back(3);
245		}
#	Line 174 | Line 248 | namespace OpenMD {
248		}
249		}
250
251	<	#endif
252	<
253	<	groupList_.clear();
180	<	groupList_.resize(nGroups_);
181	<	for (int i = 0; i < nGroups_; i++) {
182	<	int gid = cgLocalToGlobal[i];
183	<	for (int j = 0; j < nLocal_; j++) {
184	<	int aid = AtomLocalToGlobal[j];
185	<	if (globalGroupMembership[aid] == gid) {
186	<	groupList_[i].push_back(j);
187	<	}
188	<	}
189	<	}
190	<
191	<	skipsForAtom.clear();
192	<	skipsForAtom.resize(nLocal_);
251	>	#else
252	>	excludesForAtom.clear();
253	>	excludesForAtom.resize(nLocal_);
254		toposForAtom.clear();
255		toposForAtom.resize(nLocal_);
256		topoDist.clear();
#	Line 201 | Line 262 | namespace OpenMD {
262		for (int j = 0; j < nLocal_; j++) {
263		int jglob = AtomLocalToGlobal[j];
264
265	<	if (excludes.hasPair(iglob, jglob))
266	<	skipsForAtom[i].push_back(j);
265	>	if (excludes->hasPair(iglob, jglob))
266	>	excludesForAtom[i].push_back(j);
267
268	<	if (oneTwo.hasPair(iglob, jglob)) {
268	>	if (oneTwo->hasPair(iglob, jglob)) {
269		toposForAtom[i].push_back(j);
270		topoDist[i].push_back(1);
271		} else {
272	<	if (oneThree.hasPair(iglob, jglob)) {
272	>	if (oneThree->hasPair(iglob, jglob)) {
273		toposForAtom[i].push_back(j);
274		topoDist[i].push_back(2);
275		} else {
276	<	if (oneFour.hasPair(iglob, jglob)) {
276	>	if (oneFour->hasPair(iglob, jglob)) {
277		toposForAtom[i].push_back(j);
278		topoDist[i].push_back(3);
279		}
#	Line 220 | Line 281 | namespace OpenMD {
281		}
282		}
283		}
284	<
284	>	#endif
285	>
286	>	// allocate memory for the parallel objects
287	>	atypesLocal.resize(nLocal_);
288	>
289	>	for (int i = 0; i < nLocal_; i++)
290	>	atypesLocal[i] = ff_->getAtomType(idents[i]);
291	>
292	>	groupList_.clear();
293	>	groupList_.resize(nGroups_);
294	>	for (int i = 0; i < nGroups_; i++) {
295	>	int gid = cgLocalToGlobal[i];
296	>	for (int j = 0; j < nLocal_; j++) {
297	>	int aid = AtomLocalToGlobal[j];
298	>	if (globalGroupMembership[aid] == gid) {
299	>	groupList_[i].push_back(j);
300	>	}
301	>	}
302	>	}
303	>
304	>
305		createGtypeCutoffMap();
306	+
307		}
308
309		void ForceMatrixDecomposition::createGtypeCutoffMap() {
310	<
310	>
311		RealType tol = 1e-6;
312	<	RealType rc;
312	>	largestRcut_ = 0.0;
313		int atid;
314		set<AtomType*> atypes = info_->getSimulatedAtomTypes();
315	<	vector<RealType> atypeCutoff;
316	<	atypeCutoff.resize( atypes.size() );
317	<
315	>
316	>	map<int, RealType> atypeCutoff;
317	>
318		for (set<AtomType*>::iterator at = atypes.begin();
319		at != atypes.end(); ++at){
238	–	rc = interactionMan_->getSuggestedCutoffRadius(*at);
320		atid = (*at)->getIdent();
321	<	atypeCutoff[atid] = rc;
321	>	if (userChoseCutoff_)
322	>	atypeCutoff[atid] = userCutoff_;
323	>	else
324	>	atypeCutoff[atid] = interactionMan_->getSuggestedCutoffRadius(*at);
325		}
326	<
326	>
327		vector<RealType> gTypeCutoffs;
244	–
328		// first we do a single loop over the cutoff groups to find the
329		// largest cutoff for any atypes present in this group.
330		#ifdef IS_MPI
#	Line 299 | Line 382 | namespace OpenMD {
382
383		vector<RealType> groupCutoff(nGroups_, 0.0);
384		groupToGtype.resize(nGroups_);
302	–
303	–	cerr << "nGroups = " << nGroups_ << "\n";
385		for (int cg1 = 0; cg1 < nGroups_; cg1++) {
305	–
386		groupCutoff[cg1] = 0.0;
387		vector<int> atomList = getAtomsInGroupRow(cg1);
308	–
388		for (vector<int>::iterator ia = atomList.begin();
389		ia != atomList.end(); ++ia) {
390		int atom1 = (*ia);
391	<	atid = identsLocal[atom1];
392	<	if (atypeCutoff[atid] > groupCutoff[cg1]) {
391	>	atid = idents[atom1];
392	>	if (atypeCutoff[atid] > groupCutoff[cg1])
393		groupCutoff[cg1] = atypeCutoff[atid];
315	–	}
394		}
395	<
395	>
396		bool gTypeFound = false;
397	<	for (int gt = 0; gt < gTypeCutoffs.size(); gt++) {
397	>	for (unsigned int gt = 0; gt < gTypeCutoffs.size(); gt++) {
398		if (abs(groupCutoff[cg1] - gTypeCutoffs[gt]) < tol) {
399		groupToGtype[cg1] = gt;
400		gTypeFound = true;
401		}
402		}
403	<	if (!gTypeFound) {
403	>	if (!gTypeFound) {
404		gTypeCutoffs.push_back( groupCutoff[cg1] );
405		groupToGtype[cg1] = gTypeCutoffs.size() - 1;
406		}
407		}
408		#endif
409
332	–	cerr << "gTypeCutoffs.size() = " << gTypeCutoffs.size() << "\n";
410		// Now we find the maximum group cutoff value present in the simulation
411
412	<	RealType groupMax = *max_element(gTypeCutoffs.begin(), gTypeCutoffs.end());
412	>	RealType groupMax = *max_element(gTypeCutoffs.begin(),
413	>	gTypeCutoffs.end());
414
415		#ifdef IS_MPI
416	<	MPI::COMM_WORLD.Allreduce(&groupMax, &groupMax, 1, MPI::REALTYPE, MPI::MAX);
416	>	MPI::COMM_WORLD.Allreduce(&groupMax, &groupMax, 1, MPI::REALTYPE,
417	>	MPI::MAX);
418		#endif
419
420		RealType tradRcut = groupMax;
421
422	<	for (int i = 0; i < gTypeCutoffs.size();  i++) {
423	<	for (int j = 0; j < gTypeCutoffs.size();  j++) {
422	>	for (unsigned int i = 0; i < gTypeCutoffs.size();  i++) {
423	>	for (unsigned int j = 0; j < gTypeCutoffs.size();  j++) {
424		RealType thisRcut;
425		switch(cutoffPolicy_) {
426		case TRADITIONAL:
#	Line 365 | Line 444 | namespace OpenMD {
444
445		pair<int,int> key = make_pair(i,j);
446		gTypeCutoffMap[key].first = thisRcut;
368	–
447		if (thisRcut > largestRcut_) largestRcut_ = thisRcut;
370	–
448		gTypeCutoffMap[key].second = thisRcut*thisRcut;
372	–
449		gTypeCutoffMap[key].third = pow(thisRcut + skinThickness_, 2);
374	–
450		// sanity check
451
452		if (userChoseCutoff_) {
453		if (abs(gTypeCutoffMap[key].first - userCutoff_) > 0.0001) {
454		sprintf(painCave.errMsg,
455		"ForceMatrixDecomposition::createGtypeCutoffMap "
456	<	"user-specified rCut does not match computed group Cutoff\n");
456	>	"user-specified rCut (%lf) does not match computed group Cutoff\n", userCutoff_);
457		painCave.severity = OPENMD_ERROR;
458		painCave.isFatal = 1;
459		simError();
#	Line 388 | Line 463 | namespace OpenMD {
463		}
464		}
465
391	–
466		groupCutoffs ForceMatrixDecomposition::getGroupCutoffs(int cg1, int cg2) {
467		int i, j;
468		#ifdef IS_MPI
#	Line 402 | Line 476 | namespace OpenMD {
476		}
477
478		int ForceMatrixDecomposition::getTopologicalDistance(int atom1, int atom2) {
479	<	for (int j = 0; j < toposForAtom[atom1].size(); j++) {
479	>	for (unsigned int j = 0; j < toposForAtom[atom1].size(); j++) {
480		if (toposForAtom[atom1][j] == atom2)
481		return topoDist[atom1][j];
482		}
#	Line 410 | Line 484 | namespace OpenMD {
484		}
485
486		void ForceMatrixDecomposition::zeroWorkArrays() {
487	+	pairwisePot = 0.0;
488	+	embeddingPot = 0.0;
489	+	excludedPot = 0.0;
490	+	excludedSelfPot = 0.0;
491
414	–	for (int j = 0; j < N_INTERACTION_FAMILIES; j++) {
415	–	longRangePot_[j] = 0.0;
416	–	}
417	–
492		#ifdef IS_MPI
493		if (storageLayout_ & DataStorage::dslForce) {
494		fill(atomRowData.force.begin(), atomRowData.force.end(), V3Zero);
#	Line 430 | Line 504 | namespace OpenMD {
504		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
505
506		fill(pot_col.begin(), pot_col.end(),
507	+	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
508	+
509	+	fill(expot_row.begin(), expot_row.end(),
510		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
434	–
435	–	pot_local = Vector<RealType, N_INTERACTION_FAMILIES>(0.0);
511
512	+	fill(expot_col.begin(), expot_col.end(),
513	+	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
514	+
515		if (storageLayout_ & DataStorage::dslParticlePot) {
516	<	fill(atomRowData.particlePot.begin(), atomRowData.particlePot.end(), 0.0);
517	<	fill(atomColData.particlePot.begin(), atomColData.particlePot.end(), 0.0);
516	>	fill(atomRowData.particlePot.begin(), atomRowData.particlePot.end(),
517	>	0.0);
518	>	fill(atomColData.particlePot.begin(), atomColData.particlePot.end(),
519	>	0.0);
520		}
521
522		if (storageLayout_ & DataStorage::dslDensity) {
#	Line 445 | Line 525 | namespace OpenMD {
525		}
526
527		if (storageLayout_ & DataStorage::dslFunctional) {
528	<	fill(atomRowData.functional.begin(), atomRowData.functional.end(), 0.0);
529	<	fill(atomColData.functional.begin(), atomColData.functional.end(), 0.0);
528	>	fill(atomRowData.functional.begin(), atomRowData.functional.end(),
529	>	0.0);
530	>	fill(atomColData.functional.begin(), atomColData.functional.end(),
531	>	0.0);
532		}
533
534		if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
#	Line 456 | Line 538 | namespace OpenMD {
538		atomColData.functionalDerivative.end(), 0.0);
539		}
540
541	<	#else
542	<
541	>	if (storageLayout_ & DataStorage::dslSkippedCharge) {
542	>	fill(atomRowData.skippedCharge.begin(),
543	>	atomRowData.skippedCharge.end(), 0.0);
544	>	fill(atomColData.skippedCharge.begin(),
545	>	atomColData.skippedCharge.end(), 0.0);
546	>	}
547	>
548	>	if (storageLayout_ & DataStorage::dslFlucQForce) {
549	>	fill(atomRowData.flucQFrc.begin(),
550	>	atomRowData.flucQFrc.end(), 0.0);
551	>	fill(atomColData.flucQFrc.begin(),
552	>	atomColData.flucQFrc.end(), 0.0);
553	>	}
554	>
555	>	if (storageLayout_ & DataStorage::dslElectricField) {
556	>	fill(atomRowData.electricField.begin(),
557	>	atomRowData.electricField.end(), V3Zero);
558	>	fill(atomColData.electricField.begin(),
559	>	atomColData.electricField.end(), V3Zero);
560	>	}
561	>
562	>	if (storageLayout_ & DataStorage::dslFlucQForce) {
563	>	fill(atomRowData.flucQFrc.begin(), atomRowData.flucQFrc.end(),
564	>	0.0);
565	>	fill(atomColData.flucQFrc.begin(), atomColData.flucQFrc.end(),
566	>	0.0);
567	>	}
568	>
569	>	#endif
570	>	// even in parallel, we need to zero out the local arrays:
571	>
572		if (storageLayout_ & DataStorage::dslParticlePot) {
573		fill(snap_->atomData.particlePot.begin(),
574		snap_->atomData.particlePot.end(), 0.0);
#	Line 467 | Line 578 | namespace OpenMD {
578		fill(snap_->atomData.density.begin(),
579		snap_->atomData.density.end(), 0.0);
580		}
581	+
582		if (storageLayout_ & DataStorage::dslFunctional) {
583		fill(snap_->atomData.functional.begin(),
584		snap_->atomData.functional.end(), 0.0);
585		}
586	+
587		if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
588		fill(snap_->atomData.functionalDerivative.begin(),
589		snap_->atomData.functionalDerivative.end(), 0.0);
590		}
591	<	#endif
592	<
591	>
592	>	if (storageLayout_ & DataStorage::dslSkippedCharge) {
593	>	fill(snap_->atomData.skippedCharge.begin(),
594	>	snap_->atomData.skippedCharge.end(), 0.0);
595	>	}
596	>
597	>	if (storageLayout_ & DataStorage::dslElectricField) {
598	>	fill(snap_->atomData.electricField.begin(),
599	>	snap_->atomData.electricField.end(), V3Zero);
600	>	}
601		}
602
603
#	Line 486 | Line 607 | namespace OpenMD {
607		#ifdef IS_MPI
608
609		// gather up the atomic positions
610	<	AtomCommVectorRow->gather(snap_->atomData.position,
610	>	AtomPlanVectorRow->gather(snap_->atomData.position,
611		atomRowData.position);
612	<	AtomCommVectorColumn->gather(snap_->atomData.position,
612	>	AtomPlanVectorColumn->gather(snap_->atomData.position,
613		atomColData.position);
614
615		// gather up the cutoff group positions
616	<	cgCommVectorRow->gather(snap_->cgData.position,
616	>
617	>	cgPlanVectorRow->gather(snap_->cgData.position,
618		cgRowData.position);
619	<	cgCommVectorColumn->gather(snap_->cgData.position,
619	>
620	>	cgPlanVectorColumn->gather(snap_->cgData.position,
621		cgColData.position);
622	+
623	+
624	+
625	+	if (needVelocities_) {
626	+	// gather up the atomic velocities
627	+	AtomPlanVectorColumn->gather(snap_->atomData.velocity,
628	+	atomColData.velocity);
629	+
630	+	cgPlanVectorColumn->gather(snap_->cgData.velocity,
631	+	cgColData.velocity);
632	+	}
633	+
634
635		// if needed, gather the atomic rotation matrices
636		if (storageLayout_ & DataStorage::dslAmat) {
637	<	AtomCommMatrixRow->gather(snap_->atomData.aMat,
637	>	AtomPlanMatrixRow->gather(snap_->atomData.aMat,
638		atomRowData.aMat);
639	<	AtomCommMatrixColumn->gather(snap_->atomData.aMat,
639	>	AtomPlanMatrixColumn->gather(snap_->atomData.aMat,
640		atomColData.aMat);
641		}
642
643		// if needed, gather the atomic eletrostatic frames
644		if (storageLayout_ & DataStorage::dslElectroFrame) {
645	<	AtomCommMatrixRow->gather(snap_->atomData.electroFrame,
645	>	AtomPlanMatrixRow->gather(snap_->atomData.electroFrame,
646		atomRowData.electroFrame);
647	<	AtomCommMatrixColumn->gather(snap_->atomData.electroFrame,
647	>	AtomPlanMatrixColumn->gather(snap_->atomData.electroFrame,
648		atomColData.electroFrame);
649		}
650	+
651	+	// if needed, gather the atomic fluctuating charge values
652	+	if (storageLayout_ & DataStorage::dslFlucQPosition) {
653	+	AtomPlanRealRow->gather(snap_->atomData.flucQPos,
654	+	atomRowData.flucQPos);
655	+	AtomPlanRealColumn->gather(snap_->atomData.flucQPos,
656	+	atomColData.flucQPos);
657	+	}
658	+
659		#endif
660		}
661
#	Line 525 | Line 669 | namespace OpenMD {
669
670		if (storageLayout_ & DataStorage::dslDensity) {
671
672	<	AtomCommRealRow->scatter(atomRowData.density,
672	>	AtomPlanRealRow->scatter(atomRowData.density,
673		snap_->atomData.density);
674
675		int n = snap_->atomData.density.size();
676		vector<RealType> rho_tmp(n, 0.0);
677	<	AtomCommRealColumn->scatter(atomColData.density, rho_tmp);
677	>	AtomPlanRealColumn->scatter(atomColData.density, rho_tmp);
678		for (int i = 0; i < n; i++)
679		snap_->atomData.density[i] += rho_tmp[i];
680		}
681	+
682	+	if (storageLayout_ & DataStorage::dslElectricField) {
683	+
684	+	AtomPlanVectorRow->scatter(atomRowData.electricField,
685	+	snap_->atomData.electricField);
686	+
687	+	int n = snap_->atomData.electricField.size();
688	+	vector<Vector3d> field_tmp(n, V3Zero);
689	+	AtomPlanVectorColumn->scatter(atomColData.electricField, field_tmp);
690	+	for (int i = 0; i < n; i++)
691	+	snap_->atomData.electricField[i] += field_tmp[i];
692	+	}
693		#endif
694		}
695
#	Line 546 | Line 702 | namespace OpenMD {
702		storageLayout_ = sman_->getStorageLayout();
703		#ifdef IS_MPI
704		if (storageLayout_ & DataStorage::dslFunctional) {
705	<	AtomCommRealRow->gather(snap_->atomData.functional,
705	>	AtomPlanRealRow->gather(snap_->atomData.functional,
706		atomRowData.functional);
707	<	AtomCommRealColumn->gather(snap_->atomData.functional,
707	>	AtomPlanRealColumn->gather(snap_->atomData.functional,
708		atomColData.functional);
709		}
710
711		if (storageLayout_ & DataStorage::dslFunctionalDerivative) {
712	<	AtomCommRealRow->gather(snap_->atomData.functionalDerivative,
712	>	AtomPlanRealRow->gather(snap_->atomData.functionalDerivative,
713		atomRowData.functionalDerivative);
714	<	AtomCommRealColumn->gather(snap_->atomData.functionalDerivative,
714	>	AtomPlanRealColumn->gather(snap_->atomData.functionalDerivative,
715		atomColData.functionalDerivative);
716		}
717		#endif
#	Line 569 | Line 725 | namespace OpenMD {
725		int n = snap_->atomData.force.size();
726		vector<Vector3d> frc_tmp(n, V3Zero);
727
728	<	AtomCommVectorRow->scatter(atomRowData.force, frc_tmp);
728	>	AtomPlanVectorRow->scatter(atomRowData.force, frc_tmp);
729		for (int i = 0; i < n; i++) {
730		snap_->atomData.force[i] += frc_tmp[i];
731		frc_tmp[i] = 0.0;
732		}
733
734	<	AtomCommVectorColumn->scatter(atomColData.force, frc_tmp);
735	<	for (int i = 0; i < n; i++)
734	>	AtomPlanVectorColumn->scatter(atomColData.force, frc_tmp);
735	>	for (int i = 0; i < n; i++) {
736		snap_->atomData.force[i] += frc_tmp[i];
737	<
738	<
737	>	}
738	>
739		if (storageLayout_ & DataStorage::dslTorque) {
740
741	<	int nt = snap_->atomData.force.size();
741	>	int nt = snap_->atomData.torque.size();
742		vector<Vector3d> trq_tmp(nt, V3Zero);
743
744	<	AtomCommVectorRow->scatter(atomRowData.torque, trq_tmp);
745	<	for (int i = 0; i < n; i++) {
744	>	AtomPlanVectorRow->scatter(atomRowData.torque, trq_tmp);
745	>	for (int i = 0; i < nt; i++) {
746		snap_->atomData.torque[i] += trq_tmp[i];
747		trq_tmp[i] = 0.0;
748		}
749
750	<	AtomCommVectorColumn->scatter(atomColData.torque, trq_tmp);
751	<	for (int i = 0; i < n; i++)
750	>	AtomPlanVectorColumn->scatter(atomColData.torque, trq_tmp);
751	>	for (int i = 0; i < nt; i++)
752		snap_->atomData.torque[i] += trq_tmp[i];
753		}
754	+
755	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
756	+
757	+	int ns = snap_->atomData.skippedCharge.size();
758	+	vector<RealType> skch_tmp(ns, 0.0);
759	+
760	+	AtomPlanRealRow->scatter(atomRowData.skippedCharge, skch_tmp);
761	+	for (int i = 0; i < ns; i++) {
762	+	snap_->atomData.skippedCharge[i] += skch_tmp[i];
763	+	skch_tmp[i] = 0.0;
764	+	}
765	+
766	+	AtomPlanRealColumn->scatter(atomColData.skippedCharge, skch_tmp);
767	+	for (int i = 0; i < ns; i++)
768	+	snap_->atomData.skippedCharge[i] += skch_tmp[i];
769	+
770	+	}
771
772	+	if (storageLayout_ & DataStorage::dslFlucQForce) {
773	+
774	+	int nq = snap_->atomData.flucQFrc.size();
775	+	vector<RealType> fqfrc_tmp(nq, 0.0);
776	+
777	+	AtomPlanRealRow->scatter(atomRowData.flucQFrc, fqfrc_tmp);
778	+	for (int i = 0; i < nq; i++) {
779	+	snap_->atomData.flucQFrc[i] += fqfrc_tmp[i];
780	+	fqfrc_tmp[i] = 0.0;
781	+	}
782	+
783	+	AtomPlanRealColumn->scatter(atomColData.flucQFrc, fqfrc_tmp);
784	+	for (int i = 0; i < nq; i++)
785	+	snap_->atomData.flucQFrc[i] += fqfrc_tmp[i];
786	+
787	+	}
788	+
789		nLocal_ = snap_->getNumberOfAtoms();
790
791		vector<potVec> pot_temp(nLocal_,
792		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
793	+	vector<potVec> expot_temp(nLocal_,
794	+	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
795
796		// scatter/gather pot_row into the members of my column
797
798	<	AtomCommPotRow->scatter(pot_row, pot_temp);
798	>	AtomPlanPotRow->scatter(pot_row, pot_temp);
799	>	AtomPlanPotRow->scatter(expot_row, expot_temp);
800
801	<	for (int ii = 0;  ii < pot_temp.size(); ii++ )
802	<	pot_local += pot_temp[ii];
803	<
801	>	for (int ii = 0;  ii < pot_temp.size(); ii++ )
802	>	pairwisePot += pot_temp[ii];
803	>
804	>	for (int ii = 0;  ii < expot_temp.size(); ii++ )
805	>	excludedPot += expot_temp[ii];
806	>
807	>	if (storageLayout_ & DataStorage::dslParticlePot) {
808	>	// This is the pairwise contribution to the particle pot.  The
809	>	// embedding contribution is added in each of the low level
810	>	// non-bonded routines.  In single processor, this is done in
811	>	// unpackInteractionData, not in collectData.
812	>	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
813	>	for (int i = 0; i < nLocal_; i++) {
814	>	// factor of two is because the total potential terms are divided
815	>	// by 2 in parallel due to row/ column scatter
816	>	snap_->atomData.particlePot[i] += 2.0 * pot_temp[i](ii);
817	>	}
818	>	}
819	>	}
820	>
821		fill(pot_temp.begin(), pot_temp.end(),
822		Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
823	+	fill(expot_temp.begin(), expot_temp.end(),
824	+	Vector<RealType, N_INTERACTION_FAMILIES> (0.0));
825
826	<	AtomCommPotColumn->scatter(pot_col, pot_temp);
826	>	AtomPlanPotColumn->scatter(pot_col, pot_temp);
827	>	AtomPlanPotColumn->scatter(expot_col, expot_temp);
828
829		for (int ii = 0;  ii < pot_temp.size(); ii++ )
830	<	pot_local += pot_temp[ii];
830	>	pairwisePot += pot_temp[ii];
831	>
832	>	for (int ii = 0;  ii < expot_temp.size(); ii++ )
833	>	excludedPot += expot_temp[ii];
834	>
835	>	if (storageLayout_ & DataStorage::dslParticlePot) {
836	>	// This is the pairwise contribution to the particle pot.  The
837	>	// embedding contribution is added in each of the low level
838	>	// non-bonded routines.  In single processor, this is done in
839	>	// unpackInteractionData, not in collectData.
840	>	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
841	>	for (int i = 0; i < nLocal_; i++) {
842	>	// factor of two is because the total potential terms are divided
843	>	// by 2 in parallel due to row/ column scatter
844	>	snap_->atomData.particlePot[i] += 2.0 * pot_temp[i](ii);
845	>	}
846	>	}
847	>	}
848
849	+	if (storageLayout_ & DataStorage::dslParticlePot) {
850	+	int npp = snap_->atomData.particlePot.size();
851	+	vector<RealType> ppot_temp(npp, 0.0);
852	+
853	+	// This is the direct or embedding contribution to the particle
854	+	// pot.
855	+
856	+	AtomPlanRealRow->scatter(atomRowData.particlePot, ppot_temp);
857	+	for (int i = 0; i < npp; i++) {
858	+	snap_->atomData.particlePot[i] += ppot_temp[i];
859	+	}
860	+
861	+	fill(ppot_temp.begin(), ppot_temp.end(), 0.0);
862	+
863	+	AtomPlanRealColumn->scatter(atomColData.particlePot, ppot_temp);
864	+	for (int i = 0; i < npp; i++) {
865	+	snap_->atomData.particlePot[i] += ppot_temp[i];
866	+	}
867	+	}
868	+
869	+	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
870	+	RealType ploc1 = pairwisePot[ii];
871	+	RealType ploc2 = 0.0;
872	+	MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM);
873	+	pairwisePot[ii] = ploc2;
874	+	}
875	+
876	+	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
877	+	RealType ploc1 = excludedPot[ii];
878	+	RealType ploc2 = 0.0;
879	+	MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM);
880	+	excludedPot[ii] = ploc2;
881	+	}
882	+
883	+	// Here be dragons.
884	+	MPI::Intracomm col = colComm.getComm();
885	+
886	+	col.Allreduce(MPI::IN_PLACE,
887	+	&snap_->frameData.conductiveHeatFlux[0], 3,
888	+	MPI::REALTYPE, MPI::SUM);
889	+
890	+
891		#endif
892	+
893		}
894
895	+	/**
896	+	* Collects information obtained during the post-pair (and embedding
897	+	* functional) loops onto local data structures.
898	+	*/
899	+	void ForceMatrixDecomposition::collectSelfData() {
900	+	snap_ = sman_->getCurrentSnapshot();
901	+	storageLayout_ = sman_->getStorageLayout();
902	+
903	+	#ifdef IS_MPI
904	+	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
905	+	RealType ploc1 = embeddingPot[ii];
906	+	RealType ploc2 = 0.0;
907	+	MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM);
908	+	embeddingPot[ii] = ploc2;
909	+	}
910	+	for (int ii = 0; ii < N_INTERACTION_FAMILIES; ii++) {
911	+	RealType ploc1 = excludedSelfPot[ii];
912	+	RealType ploc2 = 0.0;
913	+	MPI::COMM_WORLD.Allreduce(&ploc1, &ploc2, 1, MPI::REALTYPE, MPI::SUM);
914	+	excludedSelfPot[ii] = ploc2;
915	+	}
916	+	#endif
917	+
918	+	}
919	+
920	+
921	+
922		int ForceMatrixDecomposition::getNAtomsInRow() {
923		#ifdef IS_MPI
924		return nAtomsInRow_;
#	Line 659 | Line 959 | namespace OpenMD {
959		return d;
960		}
961
962	+	Vector3d ForceMatrixDecomposition::getGroupVelocityColumn(int cg2){
963	+	#ifdef IS_MPI
964	+	return cgColData.velocity[cg2];
965	+	#else
966	+	return snap_->cgData.velocity[cg2];
967	+	#endif
968	+	}
969
970	+	Vector3d ForceMatrixDecomposition::getAtomVelocityColumn(int atom2){
971	+	#ifdef IS_MPI
972	+	return atomColData.velocity[atom2];
973	+	#else
974	+	return snap_->atomData.velocity[atom2];
975	+	#endif
976	+	}
977	+
978	+
979		Vector3d ForceMatrixDecomposition::getAtomToGroupVectorRow(int atom1, int cg1){
980
981		Vector3d d;
#	Line 717 | Line 1033 | namespace OpenMD {
1033		return d;
1034		}
1035
1036	<	vector<int> ForceMatrixDecomposition::getSkipsForAtom(int atom1) {
1037	<	return skipsForAtom[atom1];
1036	>	vector<int> ForceMatrixDecomposition::getExcludesForAtom(int atom1) {
1037	>	return excludesForAtom[atom1];
1038		}
1039
1040		/**
1041	<	* There are a number of reasons to skip a pair or a
726	<	* particle. Mostly we do this to exclude atoms who are involved in
727	<	* short range interactions (bonds, bends, torsions), but we also
728	<	* need to exclude some overcounted interactions that result from
1041	>	* We need to exclude some overcounted interactions that result from
1042		* the parallel decomposition.
1043		*/
1044	<	bool ForceMatrixDecomposition::skipAtomPair(int atom1, int atom2) {
1045	<	int unique_id_1, unique_id_2;
1046	<
1044	>	bool ForceMatrixDecomposition::skipAtomPair(int atom1, int atom2, int cg1, int cg2) {
1045	>	int unique_id_1, unique_id_2, group1, group2;
1046	>
1047		#ifdef IS_MPI
1048		// in MPI, we have to look up the unique IDs for each atom
1049		unique_id_1 = AtomRowToGlobal[atom1];
1050		unique_id_2 = AtomColToGlobal[atom2];
1051	+	group1 = cgRowToGlobal[cg1];
1052	+	group2 = cgColToGlobal[cg2];
1053	+	#else
1054	+	unique_id_1 = AtomLocalToGlobal[atom1];
1055	+	unique_id_2 = AtomLocalToGlobal[atom2];
1056	+	group1 = cgLocalToGlobal[cg1];
1057	+	group2 = cgLocalToGlobal[cg2];
1058	+	#endif
1059
739	–	// this situation should only arise in MPI simulations
1060		if (unique_id_1 == unique_id_2) return true;
1061	<
1061	>
1062	>	#ifdef IS_MPI
1063		// this prevents us from doing the pair on multiple processors
1064		if (unique_id_1 < unique_id_2) {
1065		if ((unique_id_1 + unique_id_2) % 2 == 0) return true;
1066		} else {
1067	<	if ((unique_id_1 + unique_id_2) % 2 == 1) return true;
1067	>	if ((unique_id_1 + unique_id_2) % 2 == 1) return true;
1068		}
1069	<	#else
1070	<	// in the normal loop, the atom numbers are unique
1071	<	unique_id_1 = atom1;
1072	<	unique_id_2 = atom2;
1069	>	#endif
1070	>
1071	>	#ifndef IS_MPI
1072	>	if (group1 == group2) {
1073	>	if (unique_id_1 < unique_id_2) return true;
1074	>	}
1075		#endif
1076
1077	<	for (vector<int>::iterator i = skipsForAtom[atom1].begin();
1078	<	i != skipsForAtom[atom1].end(); ++i) {
756	<	if ( (*i) == unique_id_2 ) return true;
757	<	}
1077	>	return false;
1078	>	}
1079
1080	+	/**
1081	+	* We need to handle the interactions for atoms who are involved in
1082	+	* the same rigid body as well as some short range interactions
1083	+	* (bonds, bends, torsions) differently from other interactions.
1084	+	* We'll still visit the pairwise routines, but with a flag that
1085	+	* tells those routines to exclude the pair from direct long range
1086	+	* interactions.  Some indirect interactions (notably reaction
1087	+	* field) must still be handled for these pairs.
1088	+	*/
1089	+	bool ForceMatrixDecomposition::excludeAtomPair(int atom1, int atom2) {
1090	+
1091	+	// excludesForAtom was constructed to use row/column indices in the MPI
1092	+	// version, and to use local IDs in the non-MPI version:
1093	+
1094	+	for (vector<int>::iterator i = excludesForAtom[atom1].begin();
1095	+	i != excludesForAtom[atom1].end(); ++i) {
1096	+	if ( (*i) == atom2 ) return true;
1097	+	}
1098	+
1099	+	return false;
1100		}
1101
1102
#	Line 777 | Line 1118 | namespace OpenMD {
1118
1119		// filling interaction blocks with pointers
1120		void ForceMatrixDecomposition::fillInteractionData(InteractionData &idat,
1121	<	int atom1, int atom2) {
1121	>	int atom1, int atom2) {
1122	>
1123	>	idat.excluded = excludeAtomPair(atom1, atom2);
1124	>
1125		#ifdef IS_MPI
1126	+	idat.atypes = make_pair( atypesRow[atom1], atypesCol[atom2]);
1127	+	//idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
1128	+	//                         ff_->getAtomType(identsCol[atom2]) );
1129
783	–	idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
784	–	ff_->getAtomType(identsCol[atom2]) );
785	–
1130		if (storageLayout_ & DataStorage::dslAmat) {
1131		idat.A1 = &(atomRowData.aMat[atom1]);
1132		idat.A2 = &(atomColData.aMat[atom2]);
#	Line 818 | Line 1162 | namespace OpenMD {
1162		idat.particlePot2 = &(atomColData.particlePot[atom2]);
1163		}
1164
1165	<	#else
1165	>	if (storageLayout_ & DataStorage::dslSkippedCharge) {
1166	>	idat.skippedCharge1 = &(atomRowData.skippedCharge[atom1]);
1167	>	idat.skippedCharge2 = &(atomColData.skippedCharge[atom2]);
1168	>	}
1169
1170	<	idat.atypes = make_pair( ff_->getAtomType(identsLocal[atom1]),
1171	<	ff_->getAtomType(identsLocal[atom2]) );
1170	>	if (storageLayout_ & DataStorage::dslFlucQPosition) {
1171	>	idat.flucQ1 = &(atomRowData.flucQPos[atom1]);
1172	>	idat.flucQ2 = &(atomColData.flucQPos[atom2]);
1173	>	}
1174
1175	+	#else
1176	+
1177	+	idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]);
1178	+
1179		if (storageLayout_ & DataStorage::dslAmat) {
1180		idat.A1 = &(snap_->atomData.aMat[atom1]);
1181		idat.A2 = &(snap_->atomData.aMat[atom2]);
#	Line 838 | Line 1191 | namespace OpenMD {
1191		idat.t2 = &(snap_->atomData.torque[atom2]);
1192		}
1193
1194	<	if (storageLayout_ & DataStorage::dslDensity) {
1194	>	if (storageLayout_ & DataStorage::dslDensity) {
1195		idat.rho1 = &(snap_->atomData.density[atom1]);
1196		idat.rho2 = &(snap_->atomData.density[atom2]);
1197		}
#	Line 858 | Line 1211 | namespace OpenMD {
1211		idat.particlePot2 = &(snap_->atomData.particlePot[atom2]);
1212		}
1213
1214	+	if (storageLayout_ & DataStorage::dslSkippedCharge) {
1215	+	idat.skippedCharge1 = &(snap_->atomData.skippedCharge[atom1]);
1216	+	idat.skippedCharge2 = &(snap_->atomData.skippedCharge[atom2]);
1217	+	}
1218	+
1219	+	if (storageLayout_ & DataStorage::dslFlucQPosition) {
1220	+	idat.flucQ1 = &(snap_->atomData.flucQPos[atom1]);
1221	+	idat.flucQ2 = &(snap_->atomData.flucQPos[atom2]);
1222	+	}
1223	+
1224		#endif
1225		}
1226
1227
1228		void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) {
1229		#ifdef IS_MPI
1230	<	pot_row[atom1] += 0.5 *  *(idat.pot);
1231	<	pot_col[atom2] += 0.5 *  *(idat.pot);
1230	>	pot_row[atom1] += RealType(0.5) *  *(idat.pot);
1231	>	pot_col[atom2] += RealType(0.5) *  *(idat.pot);
1232	>	expot_row[atom1] += RealType(0.5) *  *(idat.excludedPot);
1233	>	expot_col[atom2] += RealType(0.5) *  *(idat.excludedPot);
1234
1235		atomRowData.force[atom1] += *(idat.f1);
1236		atomColData.force[atom2] -= *(idat.f1);
872	–	#else
873	–	longRangePot_ += *(idat.pot);
874	–
875	–	snap_->atomData.force[atom1] += *(idat.f1);
876	–	snap_->atomData.force[atom2] -= *(idat.f1);
877	–	#endif
1237
1238	<	}
1238	>	if (storageLayout_ & DataStorage::dslFlucQForce) {
1239	>	atomRowData.flucQFrc[atom1] -= *(idat.dVdFQ1);
1240	>	atomColData.flucQFrc[atom2] -= *(idat.dVdFQ2);
1241	>	}
1242
1243	+	if (storageLayout_ & DataStorage::dslElectricField) {
1244	+	atomRowData.electricField[atom1] += *(idat.eField1);
1245	+	atomColData.electricField[atom2] += *(idat.eField2);
1246	+	}
1247
1248	<	void ForceMatrixDecomposition::fillSkipData(InteractionData &idat,
1249	<	int atom1, int atom2) {
1250	<	#ifdef IS_MPI
885	<	idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
886	<	ff_->getAtomType(identsCol[atom2]) );
1248	>	#else
1249	>	pairwisePot += *(idat.pot);
1250	>	excludedPot += *(idat.excludedPot);
1251
1252	<	if (storageLayout_ & DataStorage::dslElectroFrame) {
1253	<	idat.eFrame1 = &(atomRowData.electroFrame[atom1]);
1254	<	idat.eFrame2 = &(atomColData.electroFrame[atom2]);
1252	>	snap_->atomData.force[atom1] += *(idat.f1);
1253	>	snap_->atomData.force[atom2] -= *(idat.f1);
1254	>
1255	>	if (idat.doParticlePot) {
1256	>	// This is the pairwise contribution to the particle pot.  The
1257	>	// embedding contribution is added in each of the low level
1258	>	// non-bonded routines.  In parallel, this calculation is done
1259	>	// in collectData, not in unpackInteractionData.
1260	>	snap_->atomData.particlePot[atom1] += *(idat.vpair) * *(idat.sw);
1261	>	snap_->atomData.particlePot[atom2] += *(idat.vpair) * *(idat.sw);
1262		}
1263	<	if (storageLayout_ & DataStorage::dslTorque) {
1264	<	idat.t1 = &(atomRowData.torque[atom1]);
1265	<	idat.t2 = &(atomColData.torque[atom2]);
1263	>
1264	>	if (storageLayout_ & DataStorage::dslFlucQForce) {
1265	>	snap_->atomData.flucQFrc[atom1] -= *(idat.dVdFQ1);
1266	>	snap_->atomData.flucQFrc[atom2] -= *(idat.dVdFQ2);
1267		}
896	–	#else
897	–	idat.atypes = make_pair( ff_->getAtomType(identsLocal[atom1]),
898	–	ff_->getAtomType(identsLocal[atom2]) );
1268
1269	<	if (storageLayout_ & DataStorage::dslElectroFrame) {
1270	<	idat.eFrame1 = &(snap_->atomData.electroFrame[atom1]);
1271	<	idat.eFrame2 = &(snap_->atomData.electroFrame[atom2]);
1269	>	if (storageLayout_ & DataStorage::dslElectricField) {
1270	>	snap_->atomData.electricField[atom1] += *(idat.eField1);
1271	>	snap_->atomData.electricField[atom2] += *(idat.eField2);
1272		}
1273	<	if (storageLayout_ & DataStorage::dslTorque) {
1274	<	idat.t1 = &(snap_->atomData.torque[atom1]);
1275	<	idat.t2 = &(snap_->atomData.torque[atom2]);
907	<	}
908	<	#endif
1273	>
1274	>	#endif
1275	>
1276		}
1277
1278		/*
#	Line 918 | Line 1285 | namespace OpenMD {
1285
1286		vector<pair<int, int> > neighborList;
1287		groupCutoffs cuts;
1288	+	bool doAllPairs = false;
1289	+
1290		#ifdef IS_MPI
1291		cellListRow_.clear();
1292		cellListCol_.clear();
#	Line 937 | Line 1306 | namespace OpenMD {
1306		nCells_.y() = (int) ( Hy.length() )/ rList_;
1307		nCells_.z() = (int) ( Hz.length() )/ rList_;
1308
1309	+	// handle small boxes where the cell offsets can end up repeating cells
1310	+
1311	+	if (nCells_.x() < 3) doAllPairs = true;
1312	+	if (nCells_.y() < 3) doAllPairs = true;
1313	+	if (nCells_.z() < 3) doAllPairs = true;
1314	+
1315		Mat3x3d invHmat = snap_->getInvHmat();
1316		Vector3d rs, scaled, dr;
1317		Vector3i whichCell;
#	Line 950 | Line 1325 | namespace OpenMD {
1325		cellList_.resize(nCtot);
1326		#endif
1327
1328	+	if (!doAllPairs) {
1329		#ifdef IS_MPI
954	–	for (int i = 0; i < nGroupsInRow_; i++) {
955	–	rs = cgRowData.position[i];
1330
1331	<	// scaled positions relative to the box vectors
1332	<	scaled = invHmat * rs;
1333	<
1334	<	// wrap the vector back into the unit box by subtracting integer box
1335	<	// numbers
1336	<	for (int j = 0; j < 3; j++) {
1337	<	scaled[j] -= roundMe(scaled[j]);
1338	<	scaled[j] += 0.5;
1331	>	for (int i = 0; i < nGroupsInRow_; i++) {
1332	>	rs = cgRowData.position[i];
1333	>
1334	>	// scaled positions relative to the box vectors
1335	>	scaled = invHmat * rs;
1336	>
1337	>	// wrap the vector back into the unit box by subtracting integer box
1338	>	// numbers
1339	>	for (int j = 0; j < 3; j++) {
1340	>	scaled[j] -= roundMe(scaled[j]);
1341	>	scaled[j] += 0.5;
1342	>	}
1343	>
1344	>	// find xyz-indices of cell that cutoffGroup is in.
1345	>	whichCell.x() = nCells_.x() * scaled.x();
1346	>	whichCell.y() = nCells_.y() * scaled.y();
1347	>	whichCell.z() = nCells_.z() * scaled.z();
1348	>
1349	>	// find single index of this cell:
1350	>	cellIndex = Vlinear(whichCell, nCells_);
1351	>
1352	>	// add this cutoff group to the list of groups in this cell;
1353	>	cellListRow_[cellIndex].push_back(i);
1354		}
1355	<
1356	<	// find xyz-indices of cell that cutoffGroup is in.
1357	<	whichCell.x() = nCells_.x() * scaled.x();
1358	<	whichCell.y() = nCells_.y() * scaled.y();
1359	<	whichCell.z() = nCells_.z() * scaled.z();
1360	<
1361	<	// find single index of this cell:
1362	<	cellIndex = Vlinear(whichCell, nCells_);
1363	<
1364	<	// add this cutoff group to the list of groups in this cell;
1365	<	cellListRow_[cellIndex].push_back(i);
1366	<	}
1367	<
1368	<	for (int i = 0; i < nGroupsInCol_; i++) {
1369	<	rs = cgColData.position[i];
1370	<
1371	<	// scaled positions relative to the box vectors
1372	<	scaled = invHmat * rs;
1373	<
1374	<	// wrap the vector back into the unit box by subtracting integer box
1375	<	// numbers
1376	<	for (int j = 0; j < 3; j++) {
1377	<	scaled[j] -= roundMe(scaled[j]);
989	<	scaled[j] += 0.5;
1355	>	for (int i = 0; i < nGroupsInCol_; i++) {
1356	>	rs = cgColData.position[i];
1357	>
1358	>	// scaled positions relative to the box vectors
1359	>	scaled = invHmat * rs;
1360	>
1361	>	// wrap the vector back into the unit box by subtracting integer box
1362	>	// numbers
1363	>	for (int j = 0; j < 3; j++) {
1364	>	scaled[j] -= roundMe(scaled[j]);
1365	>	scaled[j] += 0.5;
1366	>	}
1367	>
1368	>	// find xyz-indices of cell that cutoffGroup is in.
1369	>	whichCell.x() = nCells_.x() * scaled.x();
1370	>	whichCell.y() = nCells_.y() * scaled.y();
1371	>	whichCell.z() = nCells_.z() * scaled.z();
1372	>
1373	>	// find single index of this cell:
1374	>	cellIndex = Vlinear(whichCell, nCells_);
1375	>
1376	>	// add this cutoff group to the list of groups in this cell;
1377	>	cellListCol_[cellIndex].push_back(i);
1378		}
1379	<
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	<
1000	<	// add this cutoff group to the list of groups in this cell;
1001	<	cellListCol_[cellIndex].push_back(i);
1002	<	}
1379	>
1380		#else
1381	<	for (int i = 0; i < nGroups_; i++) {
1382	<	rs = snap_->cgData.position[i];
1383	<
1384	<	// scaled positions relative to the box vectors
1385	<	scaled = invHmat * rs;
1386	<
1387	<	// wrap the vector back into the unit box by subtracting integer box
1388	<	// numbers
1389	<	for (int j = 0; j < 3; j++) {
1390	<	scaled[j] -= roundMe(scaled[j]);
1391	<	scaled[j] += 0.5;
1381	>	for (int i = 0; i < nGroups_; i++) {
1382	>	rs = snap_->cgData.position[i];
1383	>
1384	>	// scaled positions relative to the box vectors
1385	>	scaled = invHmat * rs;
1386	>
1387	>	// wrap the vector back into the unit box by subtracting integer box
1388	>	// numbers
1389	>	for (int j = 0; j < 3; j++) {
1390	>	scaled[j] -= roundMe(scaled[j]);
1391	>	scaled[j] += 0.5;
1392	>	// Handle the special case when an object is exactly on the
1393	>	// boundary (a scaled coordinate of 1.0 is the same as
1394	>	// scaled coordinate of 0.0)
1395	>	if (scaled[j] >= 1.0) scaled[j] -= 1.0;
1396	>	}
1397	>
1398	>	// find xyz-indices of cell that cutoffGroup is in.
1399	>	whichCell.x() = nCells_.x() * scaled.x();
1400	>	whichCell.y() = nCells_.y() * scaled.y();
1401	>	whichCell.z() = nCells_.z() * scaled.z();
1402	>
1403	>	// find single index of this cell:
1404	>	cellIndex = Vlinear(whichCell, nCells_);
1405	>
1406	>	// add this cutoff group to the list of groups in this cell;
1407	>	cellList_[cellIndex].push_back(i);
1408		}
1409
1017	–	// find xyz-indices of cell that cutoffGroup is in.
1018	–	whichCell.x() = nCells_.x() * scaled.x();
1019	–	whichCell.y() = nCells_.y() * scaled.y();
1020	–	whichCell.z() = nCells_.z() * scaled.z();
1021	–
1022	–	// find single index of this cell:
1023	–	cellIndex = Vlinear(whichCell, nCells_);
1024	–
1025	–	// add this cutoff group to the list of groups in this cell;
1026	–	cellList_[cellIndex].push_back(i);
1027	–	}
1410		#endif
1411
1412	<	for (int m1z = 0; m1z < nCells_.z(); m1z++) {
1413	<	for (int m1y = 0; m1y < nCells_.y(); m1y++) {
1414	<	for (int m1x = 0; m1x < nCells_.x(); m1x++) {
1415	<	Vector3i m1v(m1x, m1y, m1z);
1416	<	int m1 = Vlinear(m1v, nCells_);
1035	<
1036	<	for (vector<Vector3i>::iterator os = cellOffsets_.begin();
1037	<	os != cellOffsets_.end(); ++os) {
1412	>	for (int m1z = 0; m1z < nCells_.z(); m1z++) {
1413	>	for (int m1y = 0; m1y < nCells_.y(); m1y++) {
1414	>	for (int m1x = 0; m1x < nCells_.x(); m1x++) {
1415	>	Vector3i m1v(m1x, m1y, m1z);
1416	>	int m1 = Vlinear(m1v, nCells_);
1417
1418	<	Vector3i m2v = m1v + (*os);
1419	<
1420	<	if (m2v.x() >= nCells_.x()) {
1421	<	m2v.x() = 0;
1422	<	} else if (m2v.x() < 0) {
1044	<	m2v.x() = nCells_.x() - 1;
1045	<	}
1046	<
1047	<	if (m2v.y() >= nCells_.y()) {
1048	<	m2v.y() = 0;
1049	<	} else if (m2v.y() < 0) {
1050	<	m2v.y() = nCells_.y() - 1;
1051	<	}
1052	<
1053	<	if (m2v.z() >= nCells_.z()) {
1054	<	m2v.z() = 0;
1055	<	} else if (m2v.z() < 0) {
1056	<	m2v.z() = nCells_.z() - 1;
1057	<	}
1058	<
1059	<	int m2 = Vlinear (m2v, nCells_);
1418	>	for (vector<Vector3i>::iterator os = cellOffsets_.begin();
1419	>	os != cellOffsets_.end(); ++os) {
1420	>
1421	>	Vector3i m2v = m1v + (*os);
1422	>
1423
1424	<	#ifdef IS_MPI
1425	<	for (vector<int>::iterator j1 = cellListRow_[m1].begin();
1426	<	j1 != cellListRow_[m1].end(); ++j1) {
1427	<	for (vector<int>::iterator j2 = cellListCol_[m2].begin();
1428	<	j2 != cellListCol_[m2].end(); ++j2) {
1429	<
1430	<	// Always do this if we're in different cells or if
1431	<	// we're in the same cell and the global index of the
1432	<	// j2 cutoff group is less than the j1 cutoff group
1424	>	if (m2v.x() >= nCells_.x()) {
1425	>	m2v.x() = 0;
1426	>	} else if (m2v.x() < 0) {
1427	>	m2v.x() = nCells_.x() - 1;
1428	>	}
1429	>
1430	>	if (m2v.y() >= nCells_.y()) {
1431	>	m2v.y() = 0;
1432	>	} else if (m2v.y() < 0) {
1433	>	m2v.y() = nCells_.y() - 1;
1434	>	}
1435	>
1436	>	if (m2v.z() >= nCells_.z()) {
1437	>	m2v.z() = 0;
1438	>	} else if (m2v.z() < 0) {
1439	>	m2v.z() = nCells_.z() - 1;
1440	>	}
1441
1442	<	if (m2 != m1 || cgColToGlobal[(*j2)] < cgRowToGlobal[(*j1)]) {
1442	>	int m2 = Vlinear (m2v, nCells_);
1443	>
1444	>	#ifdef IS_MPI
1445	>	for (vector<int>::iterator j1 = cellListRow_[m1].begin();
1446	>	j1 != cellListRow_[m1].end(); ++j1) {
1447	>	for (vector<int>::iterator j2 = cellListCol_[m2].begin();
1448	>	j2 != cellListCol_[m2].end(); ++j2) {
1449	>
1450	>	// In parallel, we need to visit *all* pairs of row
1451	>	// & column indicies and will divide labor in the
1452	>	// force evaluation later.
1453		dr = cgColData.position[(*j2)] - cgRowData.position[(*j1)];
1454		snap_->wrapVector(dr);
1455		cuts = getGroupCutoffs( (*j1), (*j2) );
1456		if (dr.lengthSquare() < cuts.third) {
1457		neighborList.push_back(make_pair((*j1), (*j2)));
1458	<	}
1458	>	}
1459		}
1460		}
1080	–	}
1461		#else
1462	+	for (vector<int>::iterator j1 = cellList_[m1].begin();
1463	+	j1 != cellList_[m1].end(); ++j1) {
1464	+	for (vector<int>::iterator j2 = cellList_[m2].begin();
1465	+	j2 != cellList_[m2].end(); ++j2) {
1466	+
1467	+	// Always do this if we're in different cells or if
1468	+	// we're in the same cell and the global index of
1469	+	// the j2 cutoff group is greater than or equal to
1470	+	// the j1 cutoff group.  Note that Rappaport's code
1471	+	// has a "less than" conditional here, but that
1472	+	// deals with atom-by-atom computation.  OpenMD
1473	+	// allows atoms within a single cutoff group to
1474	+	// interact with each other.
1475
1083	–	for (vector<int>::iterator j1 = cellList_[m1].begin();
1084	–	j1 != cellList_[m1].end(); ++j1) {
1085	–	for (vector<int>::iterator j2 = cellList_[m2].begin();
1086	–	j2 != cellList_[m2].end(); ++j2) {
1476
1088	–	// Always do this if we're in different cells or if
1089	–	// we're in the same cell and the global index of the
1090	–	// j2 cutoff group is less than the j1 cutoff group
1477
1478	<	if (m2 != m1 || (*j2) < (*j1)) {
1479	<	dr = snap_->cgData.position[(*j2)] - snap_->cgData.position[(*j1)];
1480	<	snap_->wrapVector(dr);
1481	<	cuts = getGroupCutoffs( (*j1), (*j2) );
1482	<	if (dr.lengthSquare() < cuts.third) {
1483	<	neighborList.push_back(make_pair((*j1), (*j2)));
1478	>	if (m2 != m1 || (*j2) >= (*j1) ) {
1479	>
1480	>	dr = snap_->cgData.position[(*j2)] - snap_->cgData.position[(*j1)];
1481	>	snap_->wrapVector(dr);
1482	>	cuts = getGroupCutoffs( (*j1), (*j2) );
1483	>	if (dr.lengthSquare() < cuts.third) {
1484	>	neighborList.push_back(make_pair((*j1), (*j2)));
1485	>	}
1486		}
1487		}
1488		}
1101	–	}
1489		#endif
1490	+	}
1491		}
1492		}
1493		}
1494	+	} else {
1495	+	// branch to do all cutoff group pairs
1496	+	#ifdef IS_MPI
1497	+	for (int j1 = 0; j1 < nGroupsInRow_; j1++) {
1498	+	for (int j2 = 0; j2 < nGroupsInCol_; j2++) {
1499	+	dr = cgColData.position[j2] - cgRowData.position[j1];
1500	+	snap_->wrapVector(dr);
1501	+	cuts = getGroupCutoffs( j1, j2 );
1502	+	if (dr.lengthSquare() < cuts.third) {
1503	+	neighborList.push_back(make_pair(j1, j2));
1504	+	}
1505	+	}
1506	+	}
1507	+	#else
1508	+	// include all groups here.
1509	+	for (int j1 = 0; j1 < nGroups_; j1++) {
1510	+	// include self group interactions j2 == j1
1511	+	for (int j2 = j1; j2 < nGroups_; j2++) {
1512	+	dr = snap_->cgData.position[j2] - snap_->cgData.position[j1];
1513	+	snap_->wrapVector(dr);
1514	+	cuts = getGroupCutoffs( j1, j2 );
1515	+	if (dr.lengthSquare() < cuts.third) {
1516	+	neighborList.push_back(make_pair(j1, j2));
1517	+	}
1518	+	}
1519	+	}
1520	+	#endif
1521		}
1522	<
1522	>
1523		// save the local cutoff group positions for the check that is
1524		// done on each loop:
1525		saved_CG_positions_.clear();

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