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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 926 by tim, Mon Jan 12 20:37:59 2004 UTC vs.
Revision 949 by chuckv, Thu Jan 15 21:57:10 2004 UTC

# Line 3 | Line 3
3   #include <string.h>
4   #include <iostream>
5   #include <fstream>
6 + #include <algorithm>
7 + #include <utility>
8  
9   #ifdef IS_MPI
10   #include <mpi.h>
# Line 26 | Line 28 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
28    if(worldRank == 0 ){
29   #endif // is_mpi
30  
31 <    strcpy( outName, entry_plug->sampleName );
31 >    dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc );
32  
33 <    outFile.open(outName, ios::out | ios::trunc );
33 >    if( !dumpFile ){
34  
33 –    if( !outFile ){
34 –
35        sprintf( painCave.errMsg,
36                 "Could not open \"%s\" for dump output.\n",
37 <               outName);
37 >               entry_plug->sampleName);
38        painCave.isFatal = 1;
39        simError();
40      }
41  
42 –    //outFile.setf( ios::scientific );
43 –
42   #ifdef IS_MPI
43    }
44  
45 +  //sort the local atoms by global index
46 +  sortByGlobalIndex();
47 +  
48    sprintf( checkPointMsg,
49             "Sucessfully opened output file for dumping.\n");
50    MPIcheckPoint();
# Line 56 | Line 57 | DumpWriter::~DumpWriter( ){
57    if(worldRank == 0 ){
58   #endif // is_mpi
59  
60 <    outFile.close();
60 >    dumpFile.close();
61  
62   #ifdef IS_MPI
63    }
64   #endif // is_mpi
65   }
66  
67 < void DumpWriter::writeDump( double currentTime ){
67 > #ifdef IS_MPI
68  
69 + /**
70 + * A hook function to load balancing
71 + */
72 +
73 + void DumpWriter::update(){
74 +  sortByGlobalIndex();          
75 + }
76 +  
77 + /**
78 + * Auxiliary sorting function
79 + */
80 +
81 + bool indexSortingCriterion(const pair<int, int>& p1, const pair<int, int>& p2){
82 +  return p1.second < p2.second;
83 + }
84 +
85 + /**
86 + * Sorting the local index by global index
87 + */
88 +
89 + void DumpWriter::sortByGlobalIndex(){
90 +  Atom** atoms = entry_plug->atoms;
91 +  
92 +  indexArray.clear();
93 +  
94 +  for(int i = 0; i < mpiSim->getMyNlocal();i++)
95 +    indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex()));
96 +  
97 +  sort(indexArray.begin(), indexArray.end(), indexSortingCriterion);    
98 +
99 +  //for (int i = 0; i < mpiSim->getMyNlocal(); i++) {
100 +  //  printf("node %d has global %d at local %d\n", worldRank, indexArray[i].second, indexArray[i].first);
101 +  //}
102 +    
103 + }
104 +
105 + #endif
106 +
107 + void DumpWriter::writeDump(double currentTime){
108 +
109 +  ofstream finalOut;
110 +  vector<ofstream*> fileStreams;
111 +
112 + #ifdef IS_MPI
113 +  printf("Hello from node %d\n", worldRank);
114 +  sortByGlobalIndex();
115 +  if(worldRank == 0 ){
116 +    
117 +    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
118 +    if( !finalOut ){
119 +      sprintf( painCave.errMsg,
120 +               "Could not open \"%s\" for final dump output.\n",
121 +               entry_plug->finalName );
122 +      painCave.isFatal = 1;
123 +      simError();
124 +    }
125 +  }
126 + #endif // is_mpi
127 +
128 +  fileStreams.push_back(&finalOut);
129 +  fileStreams.push_back(&dumpFile);
130 +
131 +  writeFrame(fileStreams, currentTime);
132 +
133 + #ifdef IS_MPI
134 +  finalOut.close();
135 + #endif
136 +        
137 + }
138 +
139 + void DumpWriter::writeFinal(double currentTime){
140 +
141 +  ofstream finalOut;
142 +  vector<ofstream*> fileStreams;
143 +
144 + #ifdef IS_MPI
145 +  if(worldRank == 0 ){
146 +
147 +    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
148 +
149 +    if( !finalOut ){
150 +      sprintf( painCave.errMsg,
151 +               "Could not open \"%s\" for final dump output.\n",
152 +               entry_plug->finalName );
153 +      painCave.isFatal = 1;
154 +      simError();
155 +    }
156 +
157 +  }
158 + #endif // is_mpi
159 +  
160 +  fileStreams.push_back(&finalOut);  
161 +  writeFrame(fileStreams, currentTime);
162 +
163 + #ifdef IS_MPI
164 +  finalOut.close();
165 + #endif
166 +  
167 + }
168 +
169 + void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){
170 +
171    const int BUFFERSIZE = 2000;
172    const int MINIBUFFERSIZE = 100;
173  
174 <  char tempBuffer[BUFFERSIZE];
174 >  char tempBuffer[BUFFERSIZE];  
175    char writeLine[BUFFERSIZE];
176  
177 <  int i;
177 >  int i, k;
178  
179   #ifdef IS_MPI
180    
181 +  /*********************************************************************
182 +   * Documentation?  You want DOCUMENTATION?
183 +   *
184 +   * Why all the potatoes below?  
185 +   *
186 +   * To make a long story short, the original version of DumpWriter
187 +   * worked in the most inefficient way possible.  Node 0 would
188 +   * poke each of the node for an individual atom's formatted data
189 +   * as node 0 worked its way down the global index. This was particularly
190 +   * inefficient since the method blocked all processors at every atom
191 +   * (and did it twice!).
192 +   *
193 +   * An intermediate version of DumpWriter could be described from Node
194 +   * zero's perspective as follows:
195 +   *
196 +   *  1) Have 100 of your friends stand in a circle.
197 +   *  2) When you say go, have all of them start tossing potatoes at
198 +   *     you (one at a time).
199 +   *  3) Catch the potatoes.
200 +   *
201 +   * It was an improvement, but MPI has buffers and caches that could
202 +   * best be described in this analogy as "potato nets", so there's no
203 +   * need to block the processors atom-by-atom.
204 +   *
205 +   * This new and improved DumpWriter works in an even more efficient
206 +   * way:
207 +   *
208 +   *  1) Have 100 of your friend stand in a circle.
209 +   *  2) When you say go, have them start tossing 5-pound bags of
210 +   *     potatoes at you.
211 +   *  3) Once you've caught a friend's bag of potatoes,
212 +   *     toss them a spud to let them know they can toss another bag.
213 +   *
214 +   * How's THAT for documentation?
215 +   *
216 +   *********************************************************************/
217 +
218    int *potatoes;
219    int myPotato;
220  
221    int nProc;
222 <  int j, which_node, done, which_atom, local_index;
222 >  int j, which_node, done, which_atom, local_index, currentIndex;
223    double atomData6[6];
224    double atomData13[13];
225    int isDirectional;
# Line 95 | Line 235 | void DumpWriter::writeDump( double currentTime ){
235    Atom** atoms = entry_plug->atoms;
236    double pos[3], vel[3];
237  
98 –  // write current frame to the eor file
99 –
100 –  this->writeFinal( currentTime );
101 –
238   #ifndef IS_MPI
239 +  
240 +  for(k = 0; k < outFile.size(); k++){
241 +    *outFile[k] << nAtoms << "\n";
242  
243 <  outFile << nAtoms << "\n";
243 >    *outFile[k] << currentTime << ";\t"
244 >               << entry_plug->Hmat[0][0] << "\t"
245 >                     << entry_plug->Hmat[1][0] << "\t"
246 >                     << entry_plug->Hmat[2][0] << ";\t"
247 >              
248 >               << entry_plug->Hmat[0][1] << "\t"
249 >                     << entry_plug->Hmat[1][1] << "\t"
250 >                     << entry_plug->Hmat[2][1] << ";\t"
251  
252 <  outFile << currentTime << ";\t"
253 <          << entry_plug->Hmat[0][0] << "\t"
254 <          << entry_plug->Hmat[1][0] << "\t"
109 <          << entry_plug->Hmat[2][0] << ";\t"
252 >                     << entry_plug->Hmat[0][2] << "\t"
253 >                     << entry_plug->Hmat[1][2] << "\t"
254 >                     << entry_plug->Hmat[2][2] << ";";
255  
256 <          << entry_plug->Hmat[0][1] << "\t"
257 <          << entry_plug->Hmat[1][1] << "\t"
258 <          << entry_plug->Hmat[2][1] << ";\t"
259 <
115 <          << entry_plug->Hmat[0][2] << "\t"
116 <          << entry_plug->Hmat[1][2] << "\t"
117 <          << entry_plug->Hmat[2][2] << ";";
118 <  //write out additional parameters, such as chi and eta
119 <  outFile << entry_plug->the_integrator->getAdditionalParameters();
120 <  outFile << endl;
121 <
256 >    //write out additional parameters, such as chi and eta
257 >    *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
258 >  }
259 >  
260    for( i=0; i<nAtoms; i++ ){
261  
262      atoms[i]->getPos(pos);
# Line 154 | Line 292 | void DumpWriter::writeDump( double currentTime ){
292      else
293        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
294  
295 <    outFile << writeLine;
295 >    for(k = 0; k < outFile.size(); k++)
296 >      *outFile[k] << writeLine;
297    }
159 –  outFile.flush();
298  
299   #else // is_mpi
300  
# Line 184 | Line 322 | void DumpWriter::writeDump( double currentTime ){
322      nProc = mpiSim->getNumberProcessors();
323      potatoes = new int[nProc];
324  
325 +    //write out the comment lines
326      for (i = 0; i < nProc; i++)
327        potatoes[i] = 0;
328      
329 <    outFile << mpiSim->getTotAtoms() << "\n";
329 >      for(k = 0; k < outFile.size(); k++){
330 >        *outFile[k] << mpiSim->getTotAtoms() << "\n";
331  
332 <    outFile << currentTime << ";\t"
333 <            << entry_plug->Hmat[0][0] << "\t"
334 <            << entry_plug->Hmat[1][0] << "\t"
335 <            << entry_plug->Hmat[2][0] << ";\t"
332 >        *outFile[k] << currentTime << ";\t"
333 >                         << entry_plug->Hmat[0][0] << "\t"
334 >                         << entry_plug->Hmat[1][0] << "\t"
335 >                         << entry_plug->Hmat[2][0] << ";\t"
336  
337 <            << entry_plug->Hmat[0][1] << "\t"
338 <            << entry_plug->Hmat[1][1] << "\t"
339 <            << entry_plug->Hmat[2][1] << ";\t"
337 >                         << entry_plug->Hmat[0][1] << "\t"
338 >                         << entry_plug->Hmat[1][1] << "\t"
339 >                         << entry_plug->Hmat[2][1] << ";\t"
340  
341 <            << entry_plug->Hmat[0][2] << "\t"
342 <            << entry_plug->Hmat[1][2] << "\t"
343 <            << entry_plug->Hmat[2][2] << ";";
341 >                         << entry_plug->Hmat[0][2] << "\t"
342 >                         << entry_plug->Hmat[1][2] << "\t"
343 >                         << entry_plug->Hmat[2][2] << ";";
344 >  
345 >        *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
346 >    }
347  
348 <    outFile << entry_plug->the_integrator->getAdditionalParameters();
206 <    outFile << endl;
207 <    outFile.flush();
348 >    currentIndex = 0;
349  
350      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
351        
# Line 228 | Line 369 | void DumpWriter::writeDump( double currentTime ){
369          MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
370                   myPotato, MPI_COMM_WORLD, &istatus);
371          
231 –        //strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE);
232 –        
233 –        // Null terminate the atomTypeString just in case:
234 –
235 –        //atomTypeString[strlen(atomTypeString) - 1] = '\0';
372          atomTypeString = MPIatomTypeString;
373          
374          myPotato++;
# Line 255 | Line 391 | void DumpWriter::writeDump( double currentTime ){
391  
392        } else {
393          
394 <        haveError = 0;
394 >        haveError = 0;
395          which_atom = i;
260 –        local_index=-1;
396          
397 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
398 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
399 <        }
397 >        //local_index = -1;
398 >
399 >        //for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
400 >        //  if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
401 >        //}
402          
403 <        if (local_index != -1) {
403 >        //if (local_index != -1) {
404 >          
405 >          local_index = indexArray[currentIndex].first;        
406            
407 <          atomTypeString = atoms[local_index]->getType();
408 <
407 >          if (which_atom == indexArray[currentIndex].second) {
408 >            
409 >            atomTypeString = atoms[local_index]->getType();
410 >            
411            atoms[local_index]->getPos(pos);
412            atoms[local_index]->getVel(vel);          
413 <
413 >          
414            atomData6[0] = pos[0];
415            atomData6[1] = pos[1];
416            atomData6[2] = pos[2];
# Line 302 | Line 443 | void DumpWriter::writeDump( double currentTime ){
443            
444          } else {
445            sprintf(painCave.errMsg,
446 <                  "Atom %d not found on processor %d\n",
447 <                  i, worldRank );
446 >                  "Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n",
447 >                  which_atom, worldRank, currentIndex, local_index );
448            haveError= 1;
449            simError();
450          }
451          
452 <        if(haveError) DieDieDie();
452 >        if(haveError) DieDieDie();
453          
454 +        currentIndex++;
455        }
456        // If we've survived to here, format the line:
457        
458        if (!isDirectional) {
459          
460 <        sprintf( tempBuffer,
460 >        sprintf( writeLine,
461                   "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
462                   atomTypeString,
463                   atomData6[0],
# Line 325 | Line 467 | void DumpWriter::writeDump( double currentTime ){
467                   atomData6[4],
468                   atomData6[5]);
469          
328 –        strcpy( writeLine, tempBuffer );
470          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
471          
472        } else {
473          
474 <        sprintf( tempBuffer,
474 >        sprintf( writeLine,
475                   "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
476                   atomTypeString,
477                   atomData13[0],
# Line 346 | Line 487 | void DumpWriter::writeDump( double currentTime ){
487                   atomData13[10],
488                   atomData13[11],
489                   atomData13[12]);
349 –        
350 –        strcat( writeLine, tempBuffer );
490          
491        }
492        
493 <      outFile << writeLine;
494 <      outFile.flush();
493 >      for(k = 0; k < outFile.size(); k++)
494 >        *outFile[k] << writeLine;
495      }
496      
497 <
498 <    outFile.flush();
497 >    for(k = 0; k < outFile.size(); k++)
498 >      outFile[k]->flush();
499 >    
500      sprintf( checkPointMsg,
501               "Sucessfully took a dump.\n");
502 +    
503      MPIcheckPoint();        
504 +    
505      delete[] potatoes;
506 +    
507    } else {
508  
509      // worldRank != 0, so I'm a remote node.  
# Line 368 | Line 511 | void DumpWriter::writeDump( double currentTime ){
511      // Set my magic potato to 0:
512  
513      myPotato = 0;
514 +    currentIndex = 0;
515      
516      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
517        
# Line 376 | Line 520 | void DumpWriter::writeDump( double currentTime ){
520        if (AtomToProcMap[i] == worldRank) {
521  
522          if (myPotato + 3 >= MAXTAG) {
523 <
523 >          
524            // The potato was going to exceed the maximum value,
525            // so wrap this processor potato back to 0 (and block until
526            // node 0 says we can go:
527 <
527 >          
528            MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus);
529            
530          }
531          which_atom = i;
388 –        local_index=-1;
389 –        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
390 –          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
391 –        }
392 –        if (local_index != -1) {
393 –        
394 –          atomTypeString = atoms[local_index]->getType();
532  
533 <          atoms[local_index]->getPos(pos);
397 <          atoms[local_index]->getVel(vel);
533 >        //local_index = -1;
534  
535 <          atomData6[0] = pos[0];
536 <          atomData6[1] = pos[1];
537 <          atomData6[2] = pos[2];
402 <
403 <          atomData6[3] = vel[0];
404 <          atomData6[4] = vel[1];
405 <          atomData6[5] = vel[2];
406 <          
407 <          isDirectional = 0;
408 <
409 <          if( atoms[local_index]->isDirectional() ){
410 <
411 <            isDirectional = 1;
412 <            
413 <            dAtom = (DirectionalAtom *)atoms[local_index];
414 <            dAtom->getQ( q );
415 <            
416 <            for (int j = 0; j < 6 ; j++)
417 <              atomData13[j] = atomData6[j];
418 <            
419 <            atomData13[6] = q[0];
420 <            atomData13[7] = q[1];
421 <            atomData13[8] = q[2];
422 <            atomData13[9] = q[3];
423 <
424 <            atomData13[10] = dAtom->getJx();
425 <            atomData13[11] = dAtom->getJy();
426 <            atomData13[12] = dAtom->getJz();
427 <          }
428 <
429 <        } else {
430 <          sprintf(painCave.errMsg,
431 <                  "Atom %d not found on processor %d\n",
432 <                  i, worldRank );
433 <          haveError= 1;
434 <          simError();
435 <        }
436 <
437 <        strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE);
438 <
439 <        // null terminate the string before sending (just in case):
440 <        MPIatomTypeString[MINIBUFFERSIZE-1] = '\0';
441 <
442 <        MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
443 <                 myPotato, MPI_COMM_WORLD);
535 >        //for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
536 >        // if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
537 >        //}
538          
539 <        myPotato++;
539 >        //if (local_index != -1) {
540  
541 <        MPI_Send(&isDirectional, 1, MPI_INT, 0,
448 <                 myPotato, MPI_COMM_WORLD);
449 <        
450 <        myPotato++;
451 <        
452 <        if (isDirectional) {
453 <
454 <          MPI_Send(atomData13, 13, MPI_DOUBLE, 0,
455 <                   myPotato, MPI_COMM_WORLD);
456 <          
457 <        } else {
458 <
459 <          MPI_Send(atomData6, 6, MPI_DOUBLE, 0,
460 <                   myPotato, MPI_COMM_WORLD);
461 <        }
462 <
463 <        myPotato++;      
464 <      }
465 <    }
466 <
467 <    sprintf( checkPointMsg,
468 <             "Sucessfully took a dump.\n");
469 <    MPIcheckPoint();        
470 <    
471 <  }
472 <  
473 < #endif // is_mpi
474 < }
475 <
476 < void DumpWriter::writeFinal(double finalTime){
477 <
478 <  char finalName[500];
479 <  ofstream finalOut;
480 <
481 <  const int BUFFERSIZE = 2000;
482 <  const int MINIBUFFERSIZE = 100;
483 <  char tempBuffer[BUFFERSIZE];
484 <  char writeLine[BUFFERSIZE];
485 <
486 <  double q[4];
487 <  DirectionalAtom* dAtom;
488 <  Atom** atoms = entry_plug->atoms;
489 <  int i;
490 < #ifdef IS_MPI
491 <  
492 <  int *potatoes;
493 <  int myPotato;
494 <
495 <  int nProc;
496 <  int j, which_node, done, which_atom, local_index;
497 <  double atomData6[6];
498 <  double atomData13[13];
499 <  int isDirectional;
500 <  char* atomTypeString;
501 <  char MPIatomTypeString[MINIBUFFERSIZE];
502 <
503 < #else //is_mpi
504 <  int nAtoms = entry_plug->n_atoms;
505 < #endif //is_mpi
506 <
507 <  double pos[3], vel[3];
508 <
509 < #ifdef IS_MPI
510 <  if(worldRank == 0 ){
511 < #endif // is_mpi
512 <
513 <    strcpy( finalName, entry_plug->finalName );
514 <
515 <    finalOut.open( finalName, ios::out | ios::trunc );
516 <    if( !finalOut ){
517 <      sprintf( painCave.errMsg,
518 <               "Could not open \"%s\" for final dump output.\n",
519 <               finalName );
520 <      painCave.isFatal = 1;
521 <      simError();
522 <    }
523 <
524 <    // finalOut.setf( ios::scientific );
525 <
526 < #ifdef IS_MPI
527 <  }
528 <
529 <  sprintf(checkPointMsg,"Opened file for final configuration\n");
530 <  MPIcheckPoint();
531 <
532 < #endif //is_mpi
533 <
534 <
535 < #ifndef IS_MPI
536 <
537 <  finalOut << nAtoms << "\n";
538 <
539 <  finalOut << finalTime << ";\t"
540 <           << entry_plug->Hmat[0][0] << "\t"
541 <           << entry_plug->Hmat[1][0] << "\t"
542 <           << entry_plug->Hmat[2][0] << ";\t"
543 <
544 <           << entry_plug->Hmat[0][1] << "\t"
545 <           << entry_plug->Hmat[1][1] << "\t"
546 <           << entry_plug->Hmat[2][1] << ";\t"
547 <
548 <           << entry_plug->Hmat[0][2] << "\t"
549 <           << entry_plug->Hmat[1][2] << "\t"
550 <           << entry_plug->Hmat[2][2] << ";";
551 <
552 <  //write out additional parameters, such as chi and eta
553 <  finalOut << entry_plug->the_integrator->getAdditionalParameters();
554 <  finalOut << endl;
555 <
556 <  for( i=0; i<nAtoms; i++ ){
557 <
558 <    atoms[i]->getPos(pos);
559 <    atoms[i]->getVel(vel);
560 <
561 <    sprintf( tempBuffer,
562 <             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
563 <             atoms[i]->getType(),
564 <             pos[0],
565 <             pos[1],
566 <             pos[2],
567 <             vel[0],
568 <             vel[1],
569 <             vel[2]);
570 <    strcpy( writeLine, tempBuffer );
571 <
572 <    if( atoms[i]->isDirectional() ){
573 <
574 <      dAtom = (DirectionalAtom *)atoms[i];
575 <      dAtom->getQ( q );
576 <
577 <      sprintf( tempBuffer,
578 <               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
579 <               q[0],
580 <               q[1],
581 <               q[2],
582 <               q[3],
583 <               dAtom->getJx(),
584 <               dAtom->getJy(),
585 <               dAtom->getJz());
586 <      strcat( writeLine, tempBuffer );
587 <    }
588 <    else
589 <      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
590 <
591 <    finalOut << writeLine;
592 <  }
593 <  finalOut.flush();
594 <  finalOut.close();
595 <
596 < #else // is_mpi
597 <
598 <  /* code to find maximum tag value */
599 <  int *tagub, flag, MAXTAG;
600 <  MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag);
601 <  if (flag) {
602 <    MAXTAG = *tagub;
603 <  } else {
604 <    MAXTAG = 32767;
605 <  }  
606 <
607 <  int haveError;
608 <
609 <  MPI_Status istatus;
610 <  int *AtomToProcMap = mpiSim->getAtomToProcMap();
611 <
612 <  // write out header and node 0's coordinates
613 <
614 <  if( worldRank == 0 ){
615 <
616 <    // Node 0 needs a list of the magic potatoes for each processor;
617 <
618 <    nProc = mpiSim->getNumberProcessors();
619 <    potatoes = new int[nProc];
620 <
621 <    for (i = 0; i < nProc; i++)
622 <      potatoes[i] = 0;
623 <    
624 <    finalOut << mpiSim->getTotAtoms() << "\n";
625 <
626 <    finalOut << finalTime << ";\t"
627 <            << entry_plug->Hmat[0][0] << "\t"
628 <            << entry_plug->Hmat[1][0] << "\t"
629 <            << entry_plug->Hmat[2][0] << ";\t"
630 <
631 <            << entry_plug->Hmat[0][1] << "\t"
632 <            << entry_plug->Hmat[1][1] << "\t"
633 <            << entry_plug->Hmat[2][1] << ";\t"
634 <
635 <            << entry_plug->Hmat[0][2] << "\t"
636 <            << entry_plug->Hmat[1][2] << "\t"
637 <            << entry_plug->Hmat[2][2] << ";";
638 <
639 <    finalOut << entry_plug->the_integrator->getAdditionalParameters();
640 <    finalOut << endl;
641 <    finalOut.flush();
642 <
643 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
644 <      
645 <      // Get the Node number which has this atom;
646 <      
647 <      which_node = AtomToProcMap[i];
648 <      
649 <      if (which_node != 0) {
650 <
651 <        if (potatoes[which_node] + 3 >= MAXTAG) {
652 <          // The potato was going to exceed the maximum value,
653 <          // so wrap this processor potato back to 0:        
654 <
655 <          potatoes[which_node] = 0;          
656 <          MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD);
657 <          
658 <        }
659 <
660 <        myPotato = potatoes[which_node];        
661 <        
662 <        MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
663 <                 myPotato, MPI_COMM_WORLD, &istatus);
664 <        
665 <        atomTypeString = MPIatomTypeString;
541 >        local_index = indexArray[currentIndex].first;        
542                  
543 <        myPotato++;
668 <
669 <        MPI_Recv(&isDirectional, 1, MPI_INT, which_node,
670 <                 myPotato, MPI_COMM_WORLD, &istatus);
671 <              
672 <        myPotato++;
673 <
674 <        if (isDirectional) {          
675 <          MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node,
676 <                   myPotato, MPI_COMM_WORLD, &istatus);
677 <        } else {
678 <          printf("inside \n");  
679 <          MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node,
680 <                   myPotato, MPI_COMM_WORLD, &istatus);          
681 <        }
682 <        
683 <        myPotato++;
684 <        potatoes[which_node] = myPotato;
685 <
686 <      } else {
687 <        
688 <        haveError = 0;
689 <        which_atom = i;
690 <        local_index=-1;
691 <        
692 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
693 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
694 <        }
695 <        
696 <        if (local_index != -1) {
697 <          
698 <          atomTypeString = atoms[local_index]->getType();
699 <
700 <          atoms[local_index]->getPos(pos);
701 <          atoms[local_index]->getVel(vel);          
702 <
703 <          atomData6[0] = pos[0];
704 <          atomData6[1] = pos[1];
705 <          atomData6[2] = pos[2];
706 <
707 <          atomData6[3] = vel[0];
708 <          atomData6[4] = vel[1];
709 <          atomData6[5] = vel[2];
710 <          
711 <          isDirectional = 0;
712 <
713 <          if( atoms[local_index]->isDirectional() ){
714 <
715 <            isDirectional = 1;
716 <            
717 <            dAtom = (DirectionalAtom *)atoms[local_index];
718 <            dAtom->getQ( q );
719 <
720 <            for (int j = 0; j < 6 ; j++)
721 <              atomData13[j] = atomData6[j];            
722 <            
723 <            atomData13[6] = q[0];
724 <            atomData13[7] = q[1];
725 <            atomData13[8] = q[2];
726 <            atomData13[9] = q[3];
727 <            
728 <            atomData13[10] = dAtom->getJx();
729 <            atomData13[11] = dAtom->getJy();
730 <            atomData13[12] = dAtom->getJz();
731 <          }
732 <          
733 <        } else {
734 <          sprintf(painCave.errMsg,
735 <                  "Atom %d not found on processor %d\n",
736 <                  i, worldRank );
737 <          haveError= 1;
738 <          simError();
739 <        }
740 <        
741 <        if(haveError) DieDieDie();
742 <        
743 <      }
744 <
745 <
746 <      // If we've survived to here, format the line:
747 <      
748 <      if (!isDirectional) {
749 <        
750 <        sprintf( tempBuffer,
751 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
752 <                 atomTypeString,
753 <                 atomData6[0],
754 <                 atomData6[1],
755 <                 atomData6[2],
756 <                 atomData6[3],
757 <                 atomData6[4],
758 <                 atomData6[5]);
759 <        
760 <        strcpy( writeLine, tempBuffer );
761 <        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
762 <        
763 <      } else {
764 <        
765 <        sprintf( tempBuffer,
766 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
767 <                 atomTypeString,
768 <                 atomData13[0],
769 <                 atomData13[1],
770 <                 atomData13[2],
771 <                 atomData13[3],
772 <                 atomData13[4],
773 <                 atomData13[5],
774 <                 atomData13[6],
775 <                 atomData13[7],
776 <                 atomData13[8],
777 <                 atomData13[9],
778 <                 atomData13[10],
779 <                 atomData13[11],
780 <                 atomData13[12]);
781 <        
782 <        strcat( writeLine, tempBuffer );
783 <        
784 <      }
785 <        
786 <      finalOut << writeLine;
787 <      finalOut.flush();
788 <    }
789 <  
790 <    finalOut.flush();
791 <    sprintf( checkPointMsg,
792 <             "Sucessfully took a dump.\n");
793 <    delete[] potatoes;
794 <    
795 <    MPIcheckPoint();        
796 <    
797 <  } else {
798 <
799 <    // worldRank != 0, so I'm a remote node.  
800 <
801 <    // Set my magic potato to 0:
802 <
803 <    myPotato = 0;
804 <    
805 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
806 <      
807 <      // Am I the node which has this atom?
808 <      
809 <      if (AtomToProcMap[i] == worldRank) {
810 <
811 <        if (myPotato + 3 >= MAXTAG) {
812 <
813 <          // The potato was going to exceed the maximum value,
814 <          // so wrap this processor potato back to 0 (and block until
815 <          // node 0 says we can go:
816 <
817 <          MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus);
818 <          
819 <        }
820 <        which_atom = i;  
821 <        local_index=-1;
822 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
823 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
824 <        }
825 <        if (local_index != -1) {
543 >        if (which_atom == indexArray[currentIndex].second) {
544          
545            atomTypeString = atoms[local_index]->getType();
546 <
546 >          
547            atoms[local_index]->getPos(pos);
548            atoms[local_index]->getVel(vel);
549 <
549 >          
550            atomData6[0] = pos[0];
551            atomData6[1] = pos[1];
552            atomData6[2] = pos[2];
# Line 853 | Line 571 | void DumpWriter::writeFinal(double finalTime){
571              atomData13[7] = q[1];
572              atomData13[8] = q[2];
573              atomData13[9] = q[3];
574 <
574 >  
575              atomData13[10] = dAtom->getJx();
576              atomData13[11] = dAtom->getJy();
577              atomData13[12] = dAtom->getJz();
# Line 861 | Line 579 | void DumpWriter::writeFinal(double finalTime){
579  
580          } else {
581            sprintf(painCave.errMsg,
582 <                  "Atom %d not found on processor %d\n",
583 <                  i, worldRank );
582 >                  "Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n",
583 >                  which_atom, worldRank, currentIndex, local_index );
584            haveError= 1;
585            simError();
586          }
587 <
587 >        
588          strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE);
589  
590          // null terminate the string before sending (just in case):
591          MPIatomTypeString[MINIBUFFERSIZE-1] = '\0';
592  
593          MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
594 <                 myPotato, MPI_COMM_WORLD);
594 >                             myPotato, MPI_COMM_WORLD);
595          
596          myPotato++;
597  
598          MPI_Send(&isDirectional, 1, MPI_INT, 0,
599 <                 myPotato, MPI_COMM_WORLD);
599 >                             myPotato, MPI_COMM_WORLD);
600          
601          myPotato++;
602          
# Line 893 | Line 611 | void DumpWriter::writeFinal(double finalTime){
611                     myPotato, MPI_COMM_WORLD);
612          }
613  
614 <        myPotato++;      
614 >        myPotato++;  
615 >        currentIndex++;    
616        }
617      }
618  
# Line 903 | Line 622 | void DumpWriter::writeFinal(double finalTime){
622      
623    }
624    
906 –  if( worldRank == 0 ) finalOut.close();
625   #endif // is_mpi
626   }
627  
910 –
911 –
628   #ifdef IS_MPI
629  
630   // a couple of functions to let us escape the write loop

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