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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 912 by gezelter, Thu Jan 8 18:59:36 2004 UTC vs.
Revision 1000 by tim, Fri Jan 30 21:47:22 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 <  const int BUFFERSIZE = 2000;
70 <  const int MINIBUFFERSIZE = 100;
69 > /**
70 > * A hook function to load balancing
71 > */
72  
73 <  char tempBuffer[BUFFERSIZE];
74 <  char writeLine[BUFFERSIZE];
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 <  int i;
86 < #ifdef IS_MPI
87 <  int j, which_node, done, which_atom, local_index;
88 <  double atomTransData[6];
89 <  double atomOrientData[7];
79 <  int isDirectional;
80 <  char* atomTypeString;
81 <  char MPIatomTypeString[MINIBUFFERSIZE];
82 <  int me;
83 <  int atomTypeTag;
84 <  int atomIsDirectionalTag;
85 <  int atomTransDataTag;
86 <  int atomOrientDataTag;
87 < #else //is_mpi
88 <  int nAtoms = entry_plug->n_atoms;
89 < #endif //is_mpi
90 <
91 <  double q[4];
92 <  DirectionalAtom* dAtom;
85 > /**
86 > * Sorting the local index by global index
87 > */
88 >
89 > void DumpWriter::sortByGlobalIndex(){
90    Atom** atoms = entry_plug->atoms;
91 <  double pos[3], vel[3];
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  
100 <  // write current frame to the eor file
100 > #endif
101  
102 <  this->writeFinal( currentTime );
102 > void DumpWriter::writeDump(double currentTime){
103  
104 < #ifndef IS_MPI
104 >  ofstream finalOut;
105 >  vector<ofstream*> fileStreams;
106  
107 <  outFile << nAtoms << "\n";
108 <
109 <  outFile << currentTime << ";\t"
110 <          << entry_plug->Hmat[0][0] << "\t"
111 <          << entry_plug->Hmat[1][0] << "\t"
112 <          << entry_plug->Hmat[2][0] << ";\t"
113 <
114 <          << entry_plug->Hmat[0][1] << "\t"
115 <          << entry_plug->Hmat[1][1] << "\t"
116 <          << entry_plug->Hmat[2][1] << ";\t"
112 <
113 <          << entry_plug->Hmat[0][2] << "\t"
114 <          << entry_plug->Hmat[1][2] << "\t"
115 <          << entry_plug->Hmat[2][2] << ";";
116 <  //write out additional parameters, such as chi and eta
117 <  outFile << entry_plug->the_integrator->getAdditionalParameters();
118 <  outFile << endl;
119 <
120 <  for( i=0; i<nAtoms; i++ ){
121 <
122 <    atoms[i]->getPos(pos);
123 <    atoms[i]->getVel(vel);
124 <
125 <    sprintf( tempBuffer,
126 <             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
127 <             atoms[i]->getType(),
128 <             pos[0],
129 <             pos[1],
130 <             pos[2],
131 <             vel[0],
132 <             vel[1],
133 <             vel[2]);
134 <    strcpy( writeLine, tempBuffer );
135 <
136 <    if( atoms[i]->isDirectional() ){
137 <
138 <      dAtom = (DirectionalAtom *)atoms[i];
139 <      dAtom->getQ( q );
140 <
141 <      sprintf( tempBuffer,
142 <               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
143 <               q[0],
144 <               q[1],
145 <               q[2],
146 <               q[3],
147 <               dAtom->getJx(),
148 <               dAtom->getJy(),
149 <               dAtom->getJz());
150 <      strcat( writeLine, tempBuffer );
107 > #ifdef IS_MPI
108 >  if(worldRank == 0 ){
109 > #endif    
110 >    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
111 >    if( !finalOut ){
112 >      sprintf( painCave.errMsg,
113 >               "Could not open \"%s\" for final dump output.\n",
114 >               entry_plug->finalName );
115 >      painCave.isFatal = 1;
116 >      simError();
117      }
118 <    else
153 <      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
154 <
155 <    outFile << writeLine;
118 > #ifdef IS_MPI
119    }
120 <  outFile.flush();
120 > #endif // is_mpi
121  
122 < #else // is_mpi
122 >  fileStreams.push_back(&finalOut);
123 >  fileStreams.push_back(&dumpFile);
124  
125 <  // first thing first, suspend fatalities.
162 <  painCave.isEventLoop = 1;
125 >  writeFrame(fileStreams, currentTime);
126  
127 <  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
128 <  int haveError;
127 > #ifdef IS_MPI
128 >  finalOut.close();
129 > #endif
130 >        
131 > }
132  
133 <  MPI_Status istatus;
168 <  int *AtomToProcMap = mpiSim->getAtomToProcMap();
133 > void DumpWriter::writeFinal(double currentTime){
134  
135 <  // write out header and node 0's coordinates
135 >  ofstream finalOut;
136 >  vector<ofstream*> fileStreams;
137  
138 <  if( worldRank == 0 ){
139 <    outFile << mpiSim->getTotAtoms() << "\n";
138 > #ifdef IS_MPI
139 >  if(worldRank == 0 ){
140 > #endif // is_mpi
141  
142 <    outFile << currentTime << ";\t"
176 <            << entry_plug->Hmat[0][0] << "\t"
177 <            << entry_plug->Hmat[1][0] << "\t"
178 <            << entry_plug->Hmat[2][0] << ";\t"
142 >    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
143  
144 <            << entry_plug->Hmat[0][1] << "\t"
145 <            << entry_plug->Hmat[1][1] << "\t"
146 <            << entry_plug->Hmat[2][1] << ";\t"
144 >    if( !finalOut ){
145 >      sprintf( painCave.errMsg,
146 >               "Could not open \"%s\" for final dump output.\n",
147 >               entry_plug->finalName );
148 >      painCave.isFatal = 1;
149 >      simError();
150 >    }
151  
152 <            << entry_plug->Hmat[0][2] << "\t"
185 <            << entry_plug->Hmat[1][2] << "\t"
186 <            << entry_plug->Hmat[2][2] << ";";
187 <
188 <    outFile << entry_plug->the_integrator->getAdditionalParameters();
189 <    outFile << endl;
190 <    outFile.flush();
191 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
192 <      // Get the Node number which has this atom;
193 <
194 <      which_node = AtomToProcMap[i];
195 <
196 <      if (which_node != 0) {
197 <        
198 <        atomTypeTag          = 4*i;
199 <        atomIsDirectionalTag = 4*i + 1;
200 <        atomTransDataTag     = 4*i + 2;
201 <        atomOrientDataTag    = 4*i + 3;
202 <
203 <        MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
204 <                 atomTypeTag, MPI_COMM_WORLD, &istatus);
205 <        
206 <        strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE);
207 <        
208 <        // Null terminate the atomTypeString just in case:
209 <
210 <        atomTypeString[strlen(atomTypeString) - 1] = '\0';
211 <
212 <        MPI_Recv(&isDirectional, 1, MPI_INT, which_node,
213 <                 atomIsDirectionalTag, MPI_COMM_WORLD, &istatus);
214 <        
215 <        MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node,
216 <                 atomTransDataTag, MPI_COMM_WORLD, &istatus);
217 <
218 <        if (isDirectional) {
219 <
220 <          MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node,
221 <                   atomOrientDataTag, MPI_COMM_WORLD, &istatus);
222 <
223 <        }
224 <
225 <      } else {
226 <        
227 <        haveError = 0;
228 <        which_atom = i;
229 <        local_index=-1;
230 <
231 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
232 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
233 <        }
234 <
235 <        if (local_index != -1) {
236 <
237 <          atomTypeString = atoms[local_index]->getType();
238 <
239 <          atoms[local_index]->getPos(pos);
240 <          atoms[local_index]->getVel(vel);
241 <
242 <          atomTransData[0] = pos[0];
243 <          atomTransData[1] = pos[1];
244 <          atomTransData[2] = pos[2];
245 <
246 <          atomTransData[3] = vel[0];
247 <          atomTransData[4] = vel[1];
248 <          atomTransData[5] = vel[2];
249 <          
250 <          isDirectional = 0;
251 <
252 <          if( atoms[local_index]->isDirectional() ){
253 <
254 <            isDirectional = 1;
255 <            
256 <            dAtom = (DirectionalAtom *)atoms[local_index];
257 <            dAtom->getQ( q );
258 <            
259 <            atomOrientData[0] = q[0];
260 <            atomOrientData[1] = q[1];
261 <            atomOrientData[2] = q[2];
262 <            atomOrientData[3] = q[3];
263 <
264 <            atomOrientData[4] = dAtom->getJx();
265 <            atomOrientData[5] = dAtom->getJy();
266 <            atomOrientData[6] = dAtom->getJz();
267 <          }
268 <
269 <        } else {
270 <          sprintf(painCave.errMsg,
271 <                  "Atom %d not found on processor %d\n",
272 <                  i, worldRank );
273 <          haveError= 1;
274 <          simError();
275 <        }
276 <
277 <        if(haveError) DieDieDie();
278 <                              
279 <        // If we've survived to here, format the line:
280 <        
281 <        sprintf( tempBuffer,
282 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
283 <                 atomTypeString,
284 <                 atomTransData[0],
285 <                 atomTransData[1],
286 <                 atomTransData[2],
287 <                 atomTransData[3],
288 <                 atomTransData[4],
289 <                 atomTransData[5]);
290 <
291 <        strcpy( writeLine, tempBuffer );
292 <
293 <        if (isDirectional) {
294 <
295 <          sprintf( tempBuffer,
296 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
297 <                   atomOrientData[0],
298 <                   atomOrientData[1],
299 <                   atomOrientData[2],
300 <                   atomOrientData[3],
301 <                   atomOrientData[4],
302 <                   atomOrientData[5],
303 <                   atomOrientData[6]);
304 <          strcat( writeLine, tempBuffer );
305 <
306 <        } else {
307 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
308 <        }
309 <
310 <        outFile << writeLine;
311 <        outFile.flush();
312 <      }
313 <    }
314 <
315 <    outFile.flush();
316 <    sprintf( checkPointMsg,
317 <             "Sucessfully took a dump.\n");
318 <    MPIcheckPoint();        
319 <    
320 <  } else {
321 <
322 <    // worldRank != 0, so I'm a remote node.  
323 <    
324 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
325 <      
326 <      // Am I the node which has this atom?
327 <      
328 <      if (AtomToProcMap[i] == worldRank) {
329 <
330 <        local_index=-1;
331 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
332 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
333 <        }
334 <        if (local_index != -1) {
335 <        
336 <          atomTypeString = atoms[local_index]->getType();
337 <
338 <          atoms[local_index]->getPos(pos);
339 <          atoms[local_index]->getVel(vel);
340 <
341 <          atomTransData[0] = pos[0];
342 <          atomTransData[1] = pos[1];
343 <          atomTransData[2] = pos[2];
344 <
345 <          atomTransData[3] = vel[0];
346 <          atomTransData[4] = vel[1];
347 <          atomTransData[5] = vel[2];
348 <          
349 <          isDirectional = 0;
350 <
351 <          if( atoms[local_index]->isDirectional() ){
352 <
353 <            isDirectional = 1;
354 <            
355 <            dAtom = (DirectionalAtom *)atoms[local_index];
356 <            dAtom->getQ( q );
357 <            
358 <            atomOrientData[0] = q[0];
359 <            atomOrientData[1] = q[1];
360 <            atomOrientData[2] = q[2];
361 <            atomOrientData[3] = q[3];
362 <
363 <            atomOrientData[4] = dAtom->getJx();
364 <            atomOrientData[5] = dAtom->getJy();
365 <            atomOrientData[6] = dAtom->getJz();
366 <          }
367 <
368 <        } else {
369 <          sprintf(painCave.errMsg,
370 <                  "Atom %d not found on processor %d\n",
371 <                  i, worldRank );
372 <          haveError= 1;
373 <          simError();
374 <        }
375 <
376 <        // I've survived this far, so send off the data!
377 <
378 <        atomTypeTag          = 4*i;
379 <        atomIsDirectionalTag = 4*i + 1;
380 <        atomTransDataTag     = 4*i + 2;
381 <        atomOrientDataTag    = 4*i + 3;
382 <
383 <
384 <        strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE);
385 <
386 <        // null terminate the string before sending (just in case):
387 <        MPIatomTypeString[MINIBUFFERSIZE-1] = '\0';
388 <
389 <        MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
390 <                 atomTypeTag, MPI_COMM_WORLD);
391 <        
392 <        MPI_Send(&isDirectional, 1, MPI_INT, 0,
393 <                 atomIsDirectionalTag, MPI_COMM_WORLD);
394 <        
395 <        MPI_Send(atomTransData, 6, MPI_DOUBLE, 0,
396 <                 atomTransDataTag, MPI_COMM_WORLD);
397 <
398 <        if (isDirectional) {
399 <
400 <          MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0,
401 <                   atomOrientDataTag, MPI_COMM_WORLD);
402 <          
403 <        }
404 <      
405 <      }
406 <    }
407 <
408 <    sprintf( checkPointMsg,
409 <             "Sucessfully took a dump.\n");
410 <    MPIcheckPoint();        
411 <    
152 > #ifdef IS_MPI
153    }
154 + #endif // is_mpi
155    
156 <  painCave.isEventLoop = 0;
156 >  fileStreams.push_back(&finalOut);  
157 >  writeFrame(fileStreams, currentTime);
158  
159 < #endif // is_mpi
159 > #ifdef IS_MPI
160 >  finalOut.close();
161 > #endif
162 >  
163   }
164  
165 < void DumpWriter::writeFinal(double finalTime){
165 > void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){
166  
421 –  char finalName[500];
422 –  ofstream finalOut;
423 –
167    const int BUFFERSIZE = 2000;
168    const int MINIBUFFERSIZE = 100;
169 <  char tempBuffer[BUFFERSIZE];
169 >
170 >  char tempBuffer[BUFFERSIZE];  
171    char writeLine[BUFFERSIZE];
172  
173 <  double q[4];
174 <  DirectionalAtom* dAtom;
431 <  Atom** atoms = entry_plug->atoms;
432 <  int i;
173 >  int i, k;
174 >
175   #ifdef IS_MPI
176 <  int j, which_node, done, which_atom, local_index;
177 <  double atomTransData[6];
178 <  double atomOrientData[7];
176 >  
177 >  /*********************************************************************
178 >   * Documentation?  You want DOCUMENTATION?
179 >   *
180 >   * Why all the potatoes below?  
181 >   *
182 >   * To make a long story short, the original version of DumpWriter
183 >   * worked in the most inefficient way possible.  Node 0 would
184 >   * poke each of the node for an individual atom's formatted data
185 >   * as node 0 worked its way down the global index. This was particularly
186 >   * inefficient since the method blocked all processors at every atom
187 >   * (and did it twice!).
188 >   *
189 >   * An intermediate version of DumpWriter could be described from Node
190 >   * zero's perspective as follows:
191 >   *
192 >   *  1) Have 100 of your friends stand in a circle.
193 >   *  2) When you say go, have all of them start tossing potatoes at
194 >   *     you (one at a time).
195 >   *  3) Catch the potatoes.
196 >   *
197 >   * It was an improvement, but MPI has buffers and caches that could
198 >   * best be described in this analogy as "potato nets", so there's no
199 >   * need to block the processors atom-by-atom.
200 >   *
201 >   * This new and improved DumpWriter works in an even more efficient
202 >   * way:
203 >   *
204 >   *  1) Have 100 of your friend stand in a circle.
205 >   *  2) When you say go, have them start tossing 5-pound bags of
206 >   *     potatoes at you.
207 >   *  3) Once you've caught a friend's bag of potatoes,
208 >   *     toss them a spud to let them know they can toss another bag.
209 >   *
210 >   * How's THAT for documentation?
211 >   *
212 >   *********************************************************************/
213 >
214 >  int *potatoes;
215 >  int myPotato;
216 >
217 >  int nProc;
218 >  int j, which_node, done, which_atom, local_index, currentIndex;
219 >  double atomData6[6];
220 >  double atomData13[13];
221    int isDirectional;
222    char* atomTypeString;
223    char MPIatomTypeString[MINIBUFFERSIZE];
224 <  int atomTypeTag;
441 <  int atomIsDirectionalTag;
442 <  int atomTransDataTag;
443 <  int atomOrientDataTag;
224 >
225   #else //is_mpi
226    int nAtoms = entry_plug->n_atoms;
227   #endif //is_mpi
228  
229 +  double q[4];
230 +  DirectionalAtom* dAtom;
231 +  Atom** atoms = entry_plug->atoms;
232    double pos[3], vel[3];
233  
450 – #ifdef IS_MPI
451 –  if(worldRank == 0 ){
452 – #endif // is_mpi
453 –
454 –    strcpy( finalName, entry_plug->finalName );
455 –
456 –    finalOut.open( finalName, ios::out | ios::trunc );
457 –    if( !finalOut ){
458 –      sprintf( painCave.errMsg,
459 –               "Could not open \"%s\" for final dump output.\n",
460 –               finalName );
461 –      painCave.isFatal = 1;
462 –      simError();
463 –    }
464 –
465 –    // finalOut.setf( ios::scientific );
466 –
467 – #ifdef IS_MPI
468 –  }
469 –
470 –  sprintf(checkPointMsg,"Opened file for final configuration\n");
471 –  MPIcheckPoint();
472 –
473 – #endif //is_mpi
474 –
475 –
234   #ifndef IS_MPI
235 +  
236 +  for(k = 0; k < outFile.size(); k++){
237 +    *outFile[k] << nAtoms << "\n";
238  
239 <  finalOut << nAtoms << "\n";
239 >    *outFile[k] << currentTime << ";\t"
240 >               << entry_plug->Hmat[0][0] << "\t"
241 >                     << entry_plug->Hmat[1][0] << "\t"
242 >                     << entry_plug->Hmat[2][0] << ";\t"
243 >              
244 >               << entry_plug->Hmat[0][1] << "\t"
245 >                     << entry_plug->Hmat[1][1] << "\t"
246 >                     << entry_plug->Hmat[2][1] << ";\t"
247  
248 <  finalOut << finalTime << ";\t"
249 <           << entry_plug->Hmat[0][0] << "\t"
250 <           << entry_plug->Hmat[1][0] << "\t"
483 <           << entry_plug->Hmat[2][0] << ";\t"
248 >                     << entry_plug->Hmat[0][2] << "\t"
249 >                     << entry_plug->Hmat[1][2] << "\t"
250 >                     << entry_plug->Hmat[2][2] << ";";
251  
252 <           << entry_plug->Hmat[0][1] << "\t"
253 <           << entry_plug->Hmat[1][1] << "\t"
254 <           << entry_plug->Hmat[2][1] << ";\t"
255 <
489 <           << entry_plug->Hmat[0][2] << "\t"
490 <           << entry_plug->Hmat[1][2] << "\t"
491 <           << entry_plug->Hmat[2][2] << ";";
492 <
493 <  //write out additional parameters, such as chi and eta
494 <  finalOut << entry_plug->the_integrator->getAdditionalParameters();
495 <  finalOut << endl;
496 <
252 >    //write out additional parameters, such as chi and eta
253 >    *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
254 >  }
255 >  
256    for( i=0; i<nAtoms; i++ ){
257  
258      atoms[i]->getPos(pos);
# Line 529 | Line 288 | void DumpWriter::writeFinal(double finalTime){
288      else
289        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
290  
291 <    finalOut << writeLine;
291 >    for(k = 0; k < outFile.size(); k++)
292 >      *outFile[k] << writeLine;
293    }
534 –  finalOut.flush();
535 –  finalOut.close();
294  
295   #else // is_mpi
296  
297 <  // first thing first, suspend fatalities.
298 <  painCave.isEventLoop = 1;
297 >  /* code to find maximum tag value */
298 >  
299 >  int *tagub, flag, MAXTAG;
300 >  MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag);
301 >  if (flag) {
302 >    MAXTAG = *tagub;
303 >  } else {
304 >    MAXTAG = 32767;
305 >  }  
306  
542 –  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
307    int haveError;
308  
309    MPI_Status istatus;
# Line 548 | Line 312 | void DumpWriter::writeFinal(double finalTime){
312    // write out header and node 0's coordinates
313  
314    if( worldRank == 0 ){
551 –    finalOut << mpiSim->getTotAtoms() << "\n";
315  
316 <    finalOut << finalTime << ";\t"
554 <            << entry_plug->Hmat[0][0] << "\t"
555 <            << entry_plug->Hmat[1][0] << "\t"
556 <            << entry_plug->Hmat[2][0] << ";\t"
316 >    // Node 0 needs a list of the magic potatoes for each processor;
317  
318 <            << entry_plug->Hmat[0][1] << "\t"
319 <            << entry_plug->Hmat[1][1] << "\t"
560 <            << entry_plug->Hmat[2][1] << ";\t"
318 >    nProc = mpiSim->getNumberProcessors();
319 >    potatoes = new int[nProc];
320  
321 <            << entry_plug->Hmat[0][2] << "\t"
322 <            << entry_plug->Hmat[1][2] << "\t"
323 <            << entry_plug->Hmat[2][2] << ";";
321 >    //write out the comment lines
322 >    for (i = 0; i < nProc; i++)
323 >      potatoes[i] = 0;
324 >    
325 >      for(k = 0; k < outFile.size(); k++){
326 >        *outFile[k] << mpiSim->getTotAtoms() << "\n";
327  
328 <    finalOut << entry_plug->the_integrator->getAdditionalParameters();
329 <    finalOut << endl;
330 <    finalOut.flush();
328 >        *outFile[k] << currentTime << ";\t"
329 >                         << entry_plug->Hmat[0][0] << "\t"
330 >                         << entry_plug->Hmat[1][0] << "\t"
331 >                         << entry_plug->Hmat[2][0] << ";\t"
332 >
333 >                         << entry_plug->Hmat[0][1] << "\t"
334 >                         << entry_plug->Hmat[1][1] << "\t"
335 >                         << entry_plug->Hmat[2][1] << ";\t"
336 >
337 >                         << entry_plug->Hmat[0][2] << "\t"
338 >                         << entry_plug->Hmat[1][2] << "\t"
339 >                         << entry_plug->Hmat[2][2] << ";";
340 >  
341 >        *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
342 >    }
343 >
344 >    currentIndex = 0;
345 >
346      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
347 +      
348        // Get the Node number which has this atom;
349 <
349 >      
350        which_node = AtomToProcMap[i];
351 <
351 >      
352        if (which_node != 0) {
575 –        
576 –        atomTypeTag          = 4*i;
577 –        atomIsDirectionalTag = 4*i + 1;
578 –        atomTransDataTag     = 4*i + 2;
579 –        atomOrientDataTag    = 4*i + 3;
353  
354 +        if (potatoes[which_node] + 3 >= MAXTAG) {
355 +          // The potato was going to exceed the maximum value,
356 +          // so wrap this processor potato back to 0:        
357 +
358 +          potatoes[which_node] = 0;          
359 +          MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD);
360 +          
361 +        }
362 +
363 +        myPotato = potatoes[which_node];        
364 +        
365          MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
366 <                 atomTypeTag, MPI_COMM_WORLD, &istatus);
366 >                 myPotato, MPI_COMM_WORLD, &istatus);
367          
368 <        strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE);
368 >        atomTypeString = MPIatomTypeString;
369 >        
370 >        myPotato++;
371  
372          MPI_Recv(&isDirectional, 1, MPI_INT, which_node,
373 <                 atomIsDirectionalTag, MPI_COMM_WORLD, &istatus);
374 <        
375 <        MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node,
590 <                 atomTransDataTag, MPI_COMM_WORLD, &istatus);
373 >                 myPotato, MPI_COMM_WORLD, &istatus);
374 >              
375 >        myPotato++;
376  
377 <        if (isDirectional) {
378 <
379 <          MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node,
380 <                   atomOrientDataTag, MPI_COMM_WORLD, &istatus);
381 <
377 >        if (isDirectional) {          
378 >          MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node,
379 >                   myPotato, MPI_COMM_WORLD, &istatus);
380 >        } else {
381 >          MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node,
382 >                   myPotato, MPI_COMM_WORLD, &istatus);          
383          }
384 +        
385 +        myPotato++;
386 +        potatoes[which_node] = myPotato;
387  
388        } else {
389          
390 <        haveError = 0;
390 >        haveError = 0;
391          which_atom = i;
392 <        local_index=-1;
393 <
394 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
395 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
396 <        }
397 <
398 <        if (local_index != -1) {
610 <
611 <          atomTypeString = atoms[local_index]->getType();
612 <
392 >        
393 >          local_index = indexArray[currentIndex].first;        
394 >          
395 >          if (which_atom == indexArray[currentIndex].second) {
396 >            
397 >            atomTypeString = atoms[local_index]->getType();
398 >            
399            atoms[local_index]->getPos(pos);
400 <          atoms[local_index]->getVel(vel);
400 >          atoms[local_index]->getVel(vel);          
401 >          
402 >          atomData6[0] = pos[0];
403 >          atomData6[1] = pos[1];
404 >          atomData6[2] = pos[2];
405  
406 <          atomTransData[0] = pos[0];
407 <          atomTransData[1] = pos[1];
408 <          atomTransData[2] = pos[2];
619 <
620 <          atomTransData[3] = vel[0];
621 <          atomTransData[4] = vel[1];
622 <          atomTransData[5] = vel[2];
406 >          atomData6[3] = vel[0];
407 >          atomData6[4] = vel[1];
408 >          atomData6[5] = vel[2];
409            
410            isDirectional = 0;
411  
# Line 629 | Line 415 | void DumpWriter::writeFinal(double finalTime){
415              
416              dAtom = (DirectionalAtom *)atoms[local_index];
417              dAtom->getQ( q );
418 +
419 +            for (int j = 0; j < 6 ; j++)
420 +              atomData13[j] = atomData6[j];            
421              
422 <            atomOrientData[0] = q[0];
423 <            atomOrientData[1] = q[1];
424 <            atomOrientData[2] = q[2];
425 <            atomOrientData[3] = q[3];
426 <
427 <            atomOrientData[4] = dAtom->getJx();
428 <            atomOrientData[5] = dAtom->getJy();
429 <            atomOrientData[6] = dAtom->getJz();
422 >            atomData13[6] = q[0];
423 >            atomData13[7] = q[1];
424 >            atomData13[8] = q[2];
425 >            atomData13[9] = q[3];
426 >            
427 >            atomData13[10] = dAtom->getJx();
428 >            atomData13[11] = dAtom->getJy();
429 >            atomData13[12] = dAtom->getJz();
430            }
431 <
431 >          
432          } else {
433            sprintf(painCave.errMsg,
434 <                  "Atom %d not found on processor %d\n",
435 <                  i, worldRank );
434 >                  "Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n",
435 >                  which_atom, worldRank, currentIndex, local_index );
436            haveError= 1;
437            simError();
438          }
650 –
651 –        if(haveError) DieDieDie();
652 –                              
653 –        // If we've survived to here, format the line:
439          
440 <        sprintf( tempBuffer,
441 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
442 <                 atomTypeString,
658 <                 atomTransData[0],
659 <                 atomTransData[1],
660 <                 atomTransData[2],
661 <                 atomTransData[3],
662 <                 atomTransData[4],
663 <                 atomTransData[5]);
664 <
665 <        strcpy( writeLine, tempBuffer );
666 <
667 <        if (isDirectional) {
668 <
669 <          sprintf( tempBuffer,
670 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
671 <                   atomOrientData[0],
672 <                   atomOrientData[1],
673 <                   atomOrientData[2],
674 <                   atomOrientData[3],
675 <                   atomOrientData[4],
676 <                   atomOrientData[5],
677 <                   atomOrientData[6]);
678 <          strcat( writeLine, tempBuffer );
679 <
680 <        } else {
681 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
682 <        }
683 <
684 <        finalOut << writeLine;
685 <        finalOut.flush();
440 >        if(haveError) DieDieDie();
441 >        
442 >        currentIndex++;
443        }
444 +      // If we've survived to here, format the line:
445 +      
446 +      if (!isDirectional) {
447 +        
448 +        sprintf( writeLine,
449 +                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
450 +                 atomTypeString,
451 +                 atomData6[0],
452 +                 atomData6[1],
453 +                 atomData6[2],
454 +                 atomData6[3],
455 +                 atomData6[4],
456 +                 atomData6[5]);
457 +        
458 +        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
459 +        
460 +      } else {
461 +        
462 +        sprintf( writeLine,
463 +                 "%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",
464 +                 atomTypeString,
465 +                 atomData13[0],
466 +                 atomData13[1],
467 +                 atomData13[2],
468 +                 atomData13[3],
469 +                 atomData13[4],
470 +                 atomData13[5],
471 +                 atomData13[6],
472 +                 atomData13[7],
473 +                 atomData13[8],
474 +                 atomData13[9],
475 +                 atomData13[10],
476 +                 atomData13[11],
477 +                 atomData13[12]);
478 +        
479 +      }
480 +      
481 +      for(k = 0; k < outFile.size(); k++)
482 +        *outFile[k] << writeLine;
483      }
484 <
485 <    finalOut.flush();
484 >    
485 >    for(k = 0; k < outFile.size(); k++)
486 >      outFile[k]->flush();
487 >    
488      sprintf( checkPointMsg,
489               "Sucessfully took a dump.\n");
490 +    
491      MPIcheckPoint();        
492      
493 +    delete[] potatoes;
494 +    
495    } else {
496  
497      // worldRank != 0, so I'm a remote node.  
498 +
499 +    // Set my magic potato to 0:
500 +
501 +    myPotato = 0;
502 +    currentIndex = 0;
503      
504      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
505        
# Line 701 | Line 507 | void DumpWriter::writeFinal(double finalTime){
507        
508        if (AtomToProcMap[i] == worldRank) {
509  
510 <        local_index=-1;
511 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
512 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
510 >        if (myPotato + 3 >= MAXTAG) {
511 >          
512 >          // The potato was going to exceed the maximum value,
513 >          // so wrap this processor potato back to 0 (and block until
514 >          // node 0 says we can go:
515 >          
516 >          MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus);
517 >          
518          }
519 <        if (local_index != -1) {
519 >        which_atom = i;
520 >
521 >        local_index = indexArray[currentIndex].first;        
522 >                
523 >        if (which_atom == indexArray[currentIndex].second) {
524          
525            atomTypeString = atoms[local_index]->getType();
526 <
526 >          
527            atoms[local_index]->getPos(pos);
528            atoms[local_index]->getVel(vel);
529 +          
530 +          atomData6[0] = pos[0];
531 +          atomData6[1] = pos[1];
532 +          atomData6[2] = pos[2];
533  
534 <          atomTransData[0] = pos[0];
535 <          atomTransData[1] = pos[1];
536 <          atomTransData[2] = pos[2];
718 <
719 <          atomTransData[3] = vel[0];
720 <          atomTransData[4] = vel[1];
721 <          atomTransData[5] = vel[2];
534 >          atomData6[3] = vel[0];
535 >          atomData6[4] = vel[1];
536 >          atomData6[5] = vel[2];
537            
538            isDirectional = 0;
539  
# Line 729 | Line 544 | void DumpWriter::writeFinal(double finalTime){
544              dAtom = (DirectionalAtom *)atoms[local_index];
545              dAtom->getQ( q );
546              
547 <            atomOrientData[0] = q[0];
548 <            atomOrientData[1] = q[1];
549 <            atomOrientData[2] = q[2];
550 <            atomOrientData[3] = q[3];
551 <
552 <            atomOrientData[4] = dAtom->getJx();
553 <            atomOrientData[5] = dAtom->getJy();
554 <            atomOrientData[6] = dAtom->getJz();
547 >            for (int j = 0; j < 6 ; j++)
548 >              atomData13[j] = atomData6[j];
549 >            
550 >            atomData13[6] = q[0];
551 >            atomData13[7] = q[1];
552 >            atomData13[8] = q[2];
553 >            atomData13[9] = q[3];
554 >  
555 >            atomData13[10] = dAtom->getJx();
556 >            atomData13[11] = dAtom->getJy();
557 >            atomData13[12] = dAtom->getJz();
558            }
559  
560          } else {
561            sprintf(painCave.errMsg,
562 <                  "Atom %d not found on processor %d\n",
563 <                  i, worldRank );
562 >                  "Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n",
563 >                  which_atom, worldRank, currentIndex, local_index );
564            haveError= 1;
565            simError();
566          }
567 <
750 <        // I've survived this far, so send off the data!
751 <
752 <        atomTypeTag          = 4*i;
753 <        atomIsDirectionalTag = 4*i + 1;
754 <        atomTransDataTag     = 4*i + 2;
755 <        atomOrientDataTag    = 4*i + 3;
756 <
567 >        
568          strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE);
569  
570 +        // null terminate the string before sending (just in case):
571 +        MPIatomTypeString[MINIBUFFERSIZE-1] = '\0';
572 +
573          MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
574 <                 atomTypeTag, MPI_COMM_WORLD);
574 >                             myPotato, MPI_COMM_WORLD);
575          
576 +        myPotato++;
577 +
578          MPI_Send(&isDirectional, 1, MPI_INT, 0,
579 <                 atomIsDirectionalTag, MPI_COMM_WORLD);
579 >                             myPotato, MPI_COMM_WORLD);
580          
581 <        MPI_Send(atomTransData, 6, MPI_DOUBLE, 0,
582 <                 atomTransDataTag, MPI_COMM_WORLD);
767 <
581 >        myPotato++;
582 >        
583          if (isDirectional) {
584  
585 <          MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0,
586 <                   atomOrientDataTag, MPI_COMM_WORLD);
585 >          MPI_Send(atomData13, 13, MPI_DOUBLE, 0,
586 >                   myPotato, MPI_COMM_WORLD);
587            
588 +        } else {
589 +
590 +          MPI_Send(atomData6, 6, MPI_DOUBLE, 0,
591 +                   myPotato, MPI_COMM_WORLD);
592          }
593 <      
593 >
594 >        myPotato++;  
595 >        currentIndex++;    
596        }
597      }
598  
599      sprintf( checkPointMsg,
600 <             "Sucessfully wrote final file.\n");
600 >             "Sucessfully took a dump.\n");
601      MPIcheckPoint();        
602      
603 <  }
603 >  }
604    
784 –  painCave.isEventLoop = 0;
785 –
786 –  if( worldRank == 0 ) finalOut.close();
605   #endif // is_mpi
606   }
607  
790 –
791 –
608   #ifdef IS_MPI
609  
610   // a couple of functions to let us escape the write loop

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