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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 416 by gezelter, Wed Mar 26 23:14:02 2003 UTC vs.
Revision 1000 by tim, Fri Jan 30 21:47:22 2004 UTC

# Line 1 | Line 1
1 < #include <cstring>
1 > #define _FILE_OFFSET_BITS 64
2 >
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>
7 – #include <mpi++.h>
11   #include "mpiSimulation.hpp"
12 < #define TAKE_THIS_TAG 0
12 >
13 > namespace dWrite{
14 >  void DieDieDie( void );
15 > }
16 >
17 > using namespace dWrite;
18   #endif //is_mpi
19  
20   #include "ReadWrite.hpp"
# Line 19 | Line 27 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
27   #ifdef IS_MPI
28    if(worldRank == 0 ){
29   #endif // is_mpi
30 <    
31 <
32 <    
33 <    strcpy( outName, entry_plug->sampleName );
34 <    
27 <    outFile.open(outName, ios::out | ios::trunc );
28 <    
29 <    if( !outFile ){
30 <      
30 >
31 >    dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc );
32 >
33 >    if( !dumpFile ){
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      }
37 –  
38 –    //outFile.setf( ios::scientific );
41  
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 52 | 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 <  const int BUFFERSIZE = 2000;
78 <  char tempBuffer[BUFFERSIZE];
79 <  char writeLine[BUFFERSIZE];
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, j, which_node, done, game_over, which_atom;
86 <  double q[4];
87 <  DirectionalAtom* dAtom;
88 <  int nAtoms = entry_plug->n_atoms;
85 > /**
86 > * Sorting the local index by global index
87 > */
88 >
89 > void DumpWriter::sortByGlobalIndex(){
90    Atom** atoms = entry_plug->atoms;
91 <    
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 < #ifndef IS_MPI
76 <    
77 <  outFile << nAtoms << "\n";
78 <    
79 <  outFile << currentTime << "\t"
80 <          << entry_plug->box_x << "\t"
81 <          << entry_plug->box_y << "\t"
82 <          << entry_plug->box_z << "\n";
83 <    
84 <  for( i=0; i<nAtoms; i++ ){
85 <      
100 > #endif
101  
102 <    sprintf( tempBuffer,
88 <             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
89 <             atoms[i]->getType(),
90 <             atoms[i]->getX(),
91 <             atoms[i]->getY(),
92 <             atoms[i]->getZ(),
93 <             atoms[i]->get_vx(),
94 <             atoms[i]->get_vy(),
95 <             atoms[i]->get_vz());
96 <    strcpy( writeLine, tempBuffer );
102 > void DumpWriter::writeDump(double currentTime){
103  
104 <    if( atoms[i]->isDirectional() ){
105 <        
106 <      dAtom = (DirectionalAtom *)atoms[i];
107 <      dAtom->getQ( q );
108 <        
109 <      sprintf( tempBuffer,
110 <               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
111 <               q[0],
112 <               q[1],
113 <               q[2],
114 <               q[3],
115 <               dAtom->getJx(),
116 <               dAtom->getJy(),
111 <               dAtom->getJz());
112 <      strcat( writeLine, tempBuffer );
104 >  ofstream finalOut;
105 >  vector<ofstream*> fileStreams;
106 >
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
115 <      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
116 <      
117 <    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 <  MPI::Status istatus;
124 <  int *AtomToProcMap = mpiSim->getAtomToProcMap();
125 <  
126 <  // write out header and node 0's coordinates
127 <  
128 <  if( worldRank == 0 ){
129 <    outFile << mpiSim->getTotAtoms() << "\n";
130 <    
131 <    outFile << currentTime << "\t"
132 <            << entry_plug->box_x << "\t"
133 <            << entry_plug->box_y << "\t"
134 <            << entry_plug->box_z << "\n";
135 <    
136 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
137 <      // Get the Node number which has this molecule:
138 <      
139 <      which_node = AtomToProcMap[i];    
140 <      
141 <      if (which_node == mpiSim->getMyNode()) {
142 <        
143 <        sprintf( tempBuffer,
144 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
145 <                 atoms[i]->getType(),
146 <                 atoms[i]->getX(),
147 <                 atoms[i]->getY(),
148 <                 atoms[i]->getZ(),
149 <                 atoms[i]->get_vx(),
150 <                 atoms[i]->get_vy(),
151 <                 atoms[i]->get_vz());
152 <        strcpy( writeLine, tempBuffer );
153 <        
154 <        if( atoms[i]->isDirectional() ){
155 <          
156 <          dAtom = (DirectionalAtom *)atoms[i];
157 <          dAtom->getQ( q );
158 <          
159 <          sprintf( tempBuffer,
160 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
161 <                   q[0],
162 <                   q[1],
163 <                   q[2],
164 <                   q[3],
165 <                   dAtom->getJx(),
166 <                   dAtom->getJy(),
167 <                   dAtom->getJz());
168 <          strcat( writeLine, tempBuffer );
169 <        }
170 <        else
171 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );      
172 <        
173 <      } else {
174 <        
175 <        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
176 <        MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
177 <                                TAKE_THIS_TAG, istatus);
178 <      }
179 <      
180 <      outFile << writeLine;
181 <    }
182 <    
183 <    // kill everyone off:
184 <    game_over = -1;
185 <    for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
186 <      MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG);
187 <    }
188 <
189 <  } else {
190 <    
191 <    done = 0;
192 <    while (!done) {
193 <      MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0,
194 <                              TAKE_THIS_TAG, istatus);
195 <
196 <      if (which_atom == -1) {
197 <        done=1;
198 <        continue;
199 <      } else {
125 >  writeFrame(fileStreams, currentTime);
126  
127 <        //format the line
128 <        sprintf( tempBuffer,
129 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
130 <                 atoms[which_atom]->getType(),
205 <                 atoms[which_atom]->getX(),
206 <                 atoms[which_atom]->getY(),
207 <                 atoms[which_atom]->getZ(),
208 <                 atoms[which_atom]->get_vx(),
209 <                 atoms[which_atom]->get_vy(),
210 <                 atoms[which_atom]->get_vz()); // check here.
211 <        strcpy( writeLine, tempBuffer );
212 <          
213 <        if( atoms[which_atom]->isDirectional() ){
214 <            
215 <          dAtom = (DirectionalAtom *)atoms[which_atom];
216 <          dAtom->getQ( q );
217 <            
218 <          sprintf( tempBuffer,
219 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
220 <                   q[0],
221 <                   q[1],
222 <                   q[2],
223 <                   q[3],
224 <                   dAtom->getJx(),
225 <                   dAtom->getJy(),
226 <                   dAtom->getJz());
227 <          strcat( writeLine, tempBuffer );
228 <        }
229 <        else
230 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
231 <        
232 <        MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
233 <                             TAKE_THIS_TAG);
234 <      }
235 <    }
236 <  }  
237 <  outFile.flush();
238 <  sprintf( checkPointMsg,
239 <           "Sucessfully took a dump.\n");
240 <  MPIcheckPoint();
241 < #endif // is_mpi
127 > #ifdef IS_MPI
128 >  finalOut.close();
129 > #endif
130 >        
131   }
132  
133 < void DumpWriter::writeFinal(){
133 > void DumpWriter::writeFinal(double currentTime){
134  
246 –  char finalName[500];
135    ofstream finalOut;
136 +  vector<ofstream*> fileStreams;
137  
249 –  const int BUFFERSIZE = 2000;
250 –  char tempBuffer[BUFFERSIZE];
251 –  char writeLine[BUFFERSIZE];  
252 –
253 –  double q[4];
254 –  DirectionalAtom* dAtom;
255 –  int nAtoms = entry_plug->n_atoms;
256 –  Atom** atoms = entry_plug->atoms;
257 –  int i, j, which_node, done, game_over, which_atom;
258 –  
259 –  
138   #ifdef IS_MPI
139    if(worldRank == 0 ){
140   #endif // is_mpi
141 <    
142 <    strcpy( finalName, entry_plug->finalName );
143 <    
266 <    finalOut.open( finalName, ios::out | ios::trunc );
141 >
142 >    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
143 >
144      if( !finalOut ){
145        sprintf( painCave.errMsg,
146                 "Could not open \"%s\" for final dump output.\n",
147 <               finalName );
147 >               entry_plug->finalName );
148        painCave.isFatal = 1;
149        simError();
150      }
151 <    
275 <    // finalOut.setf( ios::scientific );
276 <    
151 >
152   #ifdef IS_MPI
153    }
154 + #endif // is_mpi
155    
156 <  sprintf(checkPointMsg,"Opened file for final configuration\n");
157 <  MPIcheckPoint();  
156 >  fileStreams.push_back(&finalOut);  
157 >  writeFrame(fileStreams, currentTime);
158 >
159 > #ifdef IS_MPI
160 >  finalOut.close();
161 > #endif
162    
163 < #endif //is_mpi
163 > }
164  
165 + void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){
166 +
167 +  const int BUFFERSIZE = 2000;
168 +  const int MINIBUFFERSIZE = 100;
169 +
170 +  char tempBuffer[BUFFERSIZE];  
171 +  char writeLine[BUFFERSIZE];
172 +
173 +  int i, k;
174 +
175 + #ifdef IS_MPI
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 +
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 +
234   #ifndef IS_MPI
287 –    
288 –  finalOut << nAtoms << "\n";
289 –    
290 –  finalOut << entry_plug->box_x << "\t"
291 –           << entry_plug->box_y << "\t"
292 –           << entry_plug->box_z << "\n";
235    
236 +  for(k = 0; k < outFile.size(); k++){
237 +    *outFile[k] << nAtoms << "\n";
238 +
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 +                     << entry_plug->Hmat[0][2] << "\t"
249 +                     << entry_plug->Hmat[1][2] << "\t"
250 +                     << entry_plug->Hmat[2][2] << ";";
251 +
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 <      
257 >
258 >    atoms[i]->getPos(pos);
259 >    atoms[i]->getVel(vel);
260 >
261      sprintf( tempBuffer,
262               "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
263               atoms[i]->getType(),
264 <             atoms[i]->getX(),
265 <             atoms[i]->getY(),
266 <             atoms[i]->getZ(),
267 <             atoms[i]->get_vx(),
268 <             atoms[i]->get_vy(),
269 <             atoms[i]->get_vz());
264 >             pos[0],
265 >             pos[1],
266 >             pos[2],
267 >             vel[0],
268 >             vel[1],
269 >             vel[2]);
270      strcpy( writeLine, tempBuffer );
271  
272      if( atoms[i]->isDirectional() ){
273 <        
273 >
274        dAtom = (DirectionalAtom *)atoms[i];
275        dAtom->getQ( q );
276 <        
276 >
277        sprintf( tempBuffer,
278                 "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
279                 q[0],
# Line 322 | Line 287 | void DumpWriter::writeFinal(){
287      }
288      else
289        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
290 <      
291 <    finalOut << writeLine;
290 >
291 >    for(k = 0; k < outFile.size(); k++)
292 >      *outFile[k] << writeLine;
293    }
328 –  finalOut.flush();
329 –  finalOut.close();
294  
295   #else // is_mpi
296 +
297 +  /* code to find maximum tag value */
298    
299 <  MPI::Status istatus;
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 >
307 >  int haveError;
308 >
309 >  MPI_Status istatus;
310    int *AtomToProcMap = mpiSim->getAtomToProcMap();
311  
312    // write out header and node 0's coordinates
313 <  
313 >
314    if( worldRank == 0 ){
315 <    finalOut << mpiSim->getTotAtoms() << "\n";
315 >
316 >    // Node 0 needs a list of the magic potatoes for each processor;
317 >
318 >    nProc = mpiSim->getNumberProcessors();
319 >    potatoes = new int[nProc];
320 >
321 >    //write out the comment lines
322 >    for (i = 0; i < nProc; i++)
323 >      potatoes[i] = 0;
324      
325 <    finalOut << entry_plug->box_x << "\t"
326 <            << entry_plug->box_y << "\t"
327 <            << entry_plug->box_z << "\n";
328 <    
325 >      for(k = 0; k < outFile.size(); k++){
326 >        *outFile[k] << mpiSim->getTotAtoms() << "\n";
327 >
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++ ) {
346 –      // Get the Node number which has this molecule:
347        
348 <      which_node = AtomToProcMap[i];    
348 >      // Get the Node number which has this atom;
349        
350 <      if (which_node == mpiSim->getMyNode()) {
350 >      which_node = AtomToProcMap[i];
351 >      
352 >      if (which_node != 0) {
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 <        sprintf( tempBuffer,
366 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
367 <                 atoms[i]->getType(),
368 <                 atoms[i]->getX(),
356 <                 atoms[i]->getY(),
357 <                 atoms[i]->getZ(),
358 <                 atoms[i]->get_vx(),
359 <                 atoms[i]->get_vy(),
360 <                 atoms[i]->get_vz());
361 <        strcpy( writeLine, tempBuffer );
365 >        MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
366 >                 myPotato, MPI_COMM_WORLD, &istatus);
367 >        
368 >        atomTypeString = MPIatomTypeString;
369          
370 <        if( atoms[i]->isDirectional() ){
371 <          
372 <          dAtom = (DirectionalAtom *)atoms[i];
373 <          dAtom->getQ( q );
374 <          
375 <          sprintf( tempBuffer,
376 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
377 <                   q[0],
378 <                   q[1],
379 <                   q[2],
380 <                   q[3],
381 <                   dAtom->getJx(),
382 <                   dAtom->getJy(),
376 <                   dAtom->getJz());
377 <          strcat( writeLine, tempBuffer );
370 >        myPotato++;
371 >
372 >        MPI_Recv(&isDirectional, 1, MPI_INT, which_node,
373 >                 myPotato, MPI_COMM_WORLD, &istatus);
374 >              
375 >        myPotato++;
376 >
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          }
379 –        else
380 –          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );      
384          
385 +        myPotato++;
386 +        potatoes[which_node] = myPotato;
387 +
388        } else {
389          
390 <        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
391 <        MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
392 <                                TAKE_THIS_TAG, istatus);
390 >        haveError = 0;
391 >        which_atom = i;
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);          
401 >          
402 >          atomData6[0] = pos[0];
403 >          atomData6[1] = pos[1];
404 >          atomData6[2] = pos[2];
405 >
406 >          atomData6[3] = vel[0];
407 >          atomData6[4] = vel[1];
408 >          atomData6[5] = vel[2];
409 >          
410 >          isDirectional = 0;
411 >
412 >          if( atoms[local_index]->isDirectional() ){
413 >
414 >            isDirectional = 1;
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 >            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 >          
432 >        } else {
433 >          sprintf(painCave.errMsg,
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 >        }
439 >        
440 >        if(haveError) DieDieDie();
441 >        
442 >        currentIndex++;
443        }
444 +      // If we've survived to here, format the line:
445        
446 <      finalOut << writeLine;
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 <    // kill everyone off:
486 <    game_over = -1;
487 <    for (j = 0; j < mpiSim->getNumberProcessors(); j++) {
488 <      MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG);
489 <    }
490 <
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 <    done = 0;
505 <    while (!done) {
506 <      MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0,
507 <                           TAKE_THIS_TAG, istatus);
504 >    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
505 >      
506 >      // Am I the node which has this atom?
507 >      
508 >      if (AtomToProcMap[i] == worldRank) {
509  
510 <      if (which_atom == -1) {
511 <        done=1;
512 <        continue;
513 <      } else {
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 >        which_atom = i;
520  
521 <        //format the line
522 <        sprintf( tempBuffer,
523 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
524 <                 atoms[which_atom]->getType(),
525 <                 atoms[which_atom]->getX(),
415 <                 atoms[which_atom]->getY(),
416 <                 atoms[which_atom]->getZ(),
417 <                 atoms[which_atom]->get_vx(),
418 <                 atoms[which_atom]->get_vy(),
419 <                 atoms[which_atom]->get_vz()); // check here.
420 <        strcpy( writeLine, tempBuffer );
521 >        local_index = indexArray[currentIndex].first;        
522 >                
523 >        if (which_atom == indexArray[currentIndex].second) {
524 >        
525 >          atomTypeString = atoms[local_index]->getType();
526            
527 <        if( atoms[which_atom]->isDirectional() ){
528 <            
529 <          dAtom = (DirectionalAtom *)atoms[which_atom];
530 <          dAtom->getQ( q );
531 <            
532 <          sprintf( tempBuffer,
533 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
534 <                   q[0],
535 <                   q[1],
536 <                   q[2],
537 <                   q[3],
538 <                   dAtom->getJx(),
539 <                   dAtom->getJy(),
540 <                   dAtom->getJz());
541 <          strcat( writeLine, tempBuffer );
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 >          atomData6[3] = vel[0];
535 >          atomData6[4] = vel[1];
536 >          atomData6[5] = vel[2];
537 >          
538 >          isDirectional = 0;
539 >
540 >          if( atoms[local_index]->isDirectional() ){
541 >
542 >            isDirectional = 1;
543 >            
544 >            dAtom = (DirectionalAtom *)atoms[local_index];
545 >            dAtom->getQ( q );
546 >            
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, currentIndex = %d, local_index = %d\n",
563 >                  which_atom, worldRank, currentIndex, local_index );
564 >          haveError= 1;
565 >          simError();
566          }
567 <        else
568 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
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 >                             myPotato, MPI_COMM_WORLD);
575          
576 <        MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
577 <                             TAKE_THIS_TAG);
576 >        myPotato++;
577 >
578 >        MPI_Send(&isDirectional, 1, MPI_INT, 0,
579 >                             myPotato, MPI_COMM_WORLD);
580 >        
581 >        myPotato++;
582 >        
583 >        if (isDirectional) {
584 >
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 >
594 >        myPotato++;  
595 >        currentIndex++;    
596        }
597      }
445 –  }  
446 –  finalOut.flush();
447 –  sprintf( checkPointMsg,
448 –           "Sucessfully took a dump.\n");
449 –  MPIcheckPoint();
598  
599 <  if( worldRank == 0 ) finalOut.close();    
599 >    sprintf( checkPointMsg,
600 >             "Sucessfully took a dump.\n");
601 >    MPIcheckPoint();        
602 >    
603 >  }
604 >  
605   #endif // is_mpi
606   }
607 +
608 + #ifdef IS_MPI
609 +
610 + // a couple of functions to let us escape the write loop
611 +
612 + void dWrite::DieDieDie( void ){
613 +
614 +  MPI_Finalize();
615 +  exit (0);
616 + }
617 +
618 + #endif //is_mpi

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