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root/group/trunk/OOPSE/libmdtools/DumpWriter.cpp
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Comparing trunk/OOPSE/libmdtools/DumpWriter.cpp (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC vs.
Revision 947 by gezelter, Thu Jan 15 14:22:16 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>
11   #include "mpiSimulation.hpp"
8 – #define TAKE_THIS_TAG_CHAR 1
9 – #define TAKE_THIS_TAG_INT 2
12  
13   namespace dWrite{
14 <  void nodeZeroError( void );
13 <  void anonymousNodeDie( void );
14 >  void DieDieDie( void );
15   }
16  
17   using namespace dWrite;
# Line 26 | Line 27 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
27   #ifdef IS_MPI
28    if(worldRank == 0 ){
29   #endif // is_mpi
30 <    
31 <    strcpy( outName, entry_plug->sampleName );
32 <    
33 <    outFile.open(outName, ios::out | ios::trunc );
34 <    
35 <    if( !outFile ){
35 <      
30 >
31 >
32 >    dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc );
33 >
34 >    if( !dumpFile ){
35 >
36        sprintf( painCave.errMsg,
37                 "Could not open \"%s\" for dump output.\n",
38 <               outName);
38 >               entry_plug->sampleName);
39        painCave.isFatal = 1;
40        simError();
41      }
42  
43 –    //outFile.setf( ios::scientific );
44 –
43   #ifdef IS_MPI
44    }
45  
46 +  //sort the local atoms by global index
47 +  sortByGlobalIndex();
48 +  
49    sprintf( checkPointMsg,
50             "Sucessfully opened output file for dumping.\n");
51    MPIcheckPoint();
# Line 57 | Line 58 | DumpWriter::~DumpWriter( ){
58    if(worldRank == 0 ){
59   #endif // is_mpi
60  
61 <    outFile.close();
61 >    dumpFile.close();
62  
63   #ifdef IS_MPI
64    }
65   #endif // is_mpi
66   }
67  
68 < void DumpWriter::writeDump( double currentTime ){
68 > #ifdef IS_MPI
69 >
70 > /**
71 > * A hook function to load balancing
72 > */
73 >
74 > void DumpWriter::update(){
75 >  sortByGlobalIndex();          
76 > }
77    
78 <  const int BUFFERSIZE = 2000;
79 <  char tempBuffer[BUFFERSIZE];
80 <  char writeLine[BUFFERSIZE];
78 > /**
79 > * Auxiliary sorting function
80 > */
81 >
82 > bool indexSortingCriterion(const pair<int, int>& p1, const pair<int, int>& p2){
83 >  return p1.second < p2.second;
84 > }
85  
86 <  int i, j, which_node, done, which_atom, local_index;
87 <  double q[4];
88 <  DirectionalAtom* dAtom;
89 <  int nAtoms = entry_plug->n_atoms;
86 > /**
87 > * Sorting the local index by global index
88 > */
89 >
90 > void DumpWriter::sortByGlobalIndex(){
91    Atom** atoms = entry_plug->atoms;
92 <    
92 >  
93 >  indexArray.clear();
94 >  
95 >  for(int i = 0; i < mpiSim->getMyNlocal();i++)
96 >    indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex()));
97 >  
98 >  sort(indexArray.begin(), indexArray.end(), indexSortingCriterion);    
99 > }
100 > #endif
101  
102 < #ifndef IS_MPI
81 <    
82 <  outFile << nAtoms << "\n";
83 <    
84 <  outFile << currentTime << "\t"
85 <          << entry_plug->Hmat[0] << "\t"
86 <          << entry_plug->Hmat[1] << "\t"
87 <          << entry_plug->Hmat[2] << "\t"
102 > void DumpWriter::writeDump(double currentTime){
103  
104 <          << entry_plug->Hmat[3] << "\t"
105 <          << entry_plug->Hmat[4] << "\t"
91 <          << entry_plug->Hmat[5] << "\t"
104 >  ofstream finalOut;
105 >  vector<ofstream*> fileStreams;
106  
107 <          << entry_plug->Hmat[6] << "\t"
108 <          << entry_plug->Hmat[7] << "\t"
95 <          << entry_plug->Hmat[8] << "\n";
107 > #ifdef IS_MPI
108 >  if(worldRank == 0 ){
109      
110 <  for( i=0; i<nAtoms; i++ ){
111 <      
112 <
113 <    sprintf( tempBuffer,
114 <             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
115 <             atoms[i]->getType(),
116 <             atoms[i]->getX(),
104 <             atoms[i]->getY(),
105 <             atoms[i]->getZ(),
106 <             atoms[i]->get_vx(),
107 <             atoms[i]->get_vy(),
108 <             atoms[i]->get_vz());
109 <    strcpy( writeLine, tempBuffer );
110 <
111 <    if( atoms[i]->isDirectional() ){
112 <        
113 <      dAtom = (DirectionalAtom *)atoms[i];
114 <      dAtom->getQ( q );
115 <        
116 <      sprintf( tempBuffer,
117 <               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
118 <               q[0],
119 <               q[1],
120 <               q[2],
121 <               q[3],
122 <               dAtom->getJx(),
123 <               dAtom->getJy(),
124 <               dAtom->getJz());
125 <      strcat( writeLine, tempBuffer );
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      }
127 –    else
128 –      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
129 –      
130 –    outFile << writeLine;
118    }
119 <  outFile.flush();
119 > #endif // is_mpi
120  
121 < #else // is_mpi
121 >  fileStreams.push_back(&finalOut);
122 >  fileStreams.push_back(&dumpFile);
123  
124 <  // first thing first, suspend fatalities.
137 <  painCave.isEventLoop = 1;
124 >  writeFrame(fileStreams, currentTime);
125  
126 <  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
127 <  int haveError;
128 <
129 <  MPI_Status istatus;
143 <  int *AtomToProcMap = mpiSim->getAtomToProcMap();
144 <  
145 <  // write out header and node 0's coordinates
146 <  
147 <  if( worldRank == 0 ){
148 <    outFile << mpiSim->getTotAtoms() << "\n";
149 <  
150 <    outFile << currentTime << "\t"
151 <            << entry_plug->Hmat[0] << "\t"
152 <            << entry_plug->Hmat[1] << "\t"
153 <            << entry_plug->Hmat[2] << "\t"
154 <      
155 <            << entry_plug->Hmat[3] << "\t"
156 <            << entry_plug->Hmat[4] << "\t"
157 <            << entry_plug->Hmat[5] << "\t"
158 <      
159 <            << entry_plug->Hmat[6] << "\t"
160 <            << entry_plug->Hmat[7] << "\t"
161 <            << entry_plug->Hmat[8] << "\n";
162 <    ;
163 <    outFile.flush();
164 <    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
165 <      // Get the Node number which has this atom;
166 <      
167 <      which_node = AtomToProcMap[i];    
168 <      
169 <      if (which_node == 0 ) {
170 <        
171 <        haveError = 0;
172 <        which_atom = i;
173 <        local_index=-1;        
174 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
175 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
176 <        }
177 <        if (local_index != -1) {
178 <          //format the line
179 <          sprintf( tempBuffer,
180 <                   "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
181 <                   atoms[local_index]->getType(),
182 <                   atoms[local_index]->getX(),
183 <                   atoms[local_index]->getY(),
184 <                   atoms[local_index]->getZ(),
185 <                   atoms[local_index]->get_vx(),
186 <                   atoms[local_index]->get_vy(),
187 <                   atoms[local_index]->get_vz()); // check here.
188 <          strcpy( writeLine, tempBuffer );
189 <          
190 <          if( atoms[local_index]->isDirectional() ){
191 <            
192 <            dAtom = (DirectionalAtom *)atoms[local_index];
193 <            dAtom->getQ( q );
194 <            
195 <            sprintf( tempBuffer,
196 <                     "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
197 <                     q[0],
198 <                     q[1],
199 <                     q[2],
200 <                     q[3],
201 <                     dAtom->getJx(),
202 <                     dAtom->getJy(),
203 <                     dAtom->getJz());
204 <            strcat( writeLine, tempBuffer );
205 <            
206 <          }
207 <          else
208 <            strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );      
209 <        }
210 <        else {
211 <          sprintf(painCave.errMsg,
212 <                  "Atom %d not found on processor %d\n",
213 <                  i, worldRank );
214 <          haveError= 1;
215 <          simError();
216 <        }
217 <        
218 <        if(haveError) nodeZeroError();
219 <
220 <      }
221 <      else {
222 <        myStatus = 1;
223 <        MPI_Send(&myStatus, 1, MPI_INT, which_node,
224 <                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
225 <        MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
226 <                 MPI_COMM_WORLD);
227 <        MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
228 <                 TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
229 <        MPI_Recv(&myStatus, 1, MPI_INT, which_node,
230 <                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
231 <        
232 <        if(!myStatus) nodeZeroError();
233 <
234 <      }
235 <      
236 <      outFile << writeLine;
237 <      outFile.flush();
238 <    }
239 <    
240 <    // kill everyone off:
241 <    myStatus = -1;
242 <    for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
243 <      MPI_Send(&myStatus, 1, MPI_INT, j,
244 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
245 <    }
246 <
247 <  } else {
248 <    
249 <    done = 0;
250 <    while (!done) {
251 <      
252 <      MPI_Recv(&myStatus, 1, MPI_INT, 0,
253 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
254 <
255 <      if(!myStatus) anonymousNodeDie();
256 <      
257 <      if(myStatus < 0) break;
258 <
259 <      MPI_Recv(&which_atom, 1, MPI_INT, 0,
260 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
261 <      
262 <      myStatus = 1;
263 <      local_index=-1;        
264 <      for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
265 <        if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
266 <      }
267 <      if (local_index != -1) {
268 <        //format the line
269 <        sprintf( tempBuffer,
270 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
271 <                 atoms[local_index]->getType(),
272 <                 atoms[local_index]->getX(),
273 <                 atoms[local_index]->getY(),
274 <                 atoms[local_index]->getZ(),
275 <                 atoms[local_index]->get_vx(),
276 <                 atoms[local_index]->get_vy(),
277 <                 atoms[local_index]->get_vz()); // check here.
278 <        strcpy( writeLine, tempBuffer );
279 <        
280 <        if( atoms[local_index]->isDirectional() ){
281 <          
282 <          dAtom = (DirectionalAtom *)atoms[local_index];
283 <          dAtom->getQ( q );
284 <          
285 <          sprintf( tempBuffer,
286 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
287 <                   q[0],
288 <                   q[1],
289 <                   q[2],
290 <                   q[3],
291 <                   dAtom->getJx(),
292 <                   dAtom->getJy(),
293 <                   dAtom->getJz());
294 <          strcat( writeLine, tempBuffer );
295 <        }
296 <        else{
297 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
298 <        }
299 <      }
300 <      else {
301 <        sprintf(painCave.errMsg,
302 <                "Atom %d not found on processor %d\n",
303 <                which_atom, worldRank );
304 <        myStatus = 0;
305 <        simError();
306 <
307 <        strcpy( writeLine, "Hello, I'm an error.\n");
308 <      }
309 <
310 <      MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
311 <               TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
312 <      MPI_Send( &myStatus, 1, MPI_INT, 0,
313 <                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
314 <    }
315 <  }  
316 <  outFile.flush();
317 <  sprintf( checkPointMsg,
318 <           "Sucessfully took a dump.\n");
319 <  MPIcheckPoint();
320 <
321 < // last  thing last, enable  fatalities.
322 <  painCave.isEventLoop = 0;
323 <
324 < #endif // is_mpi
126 > #ifdef IS_MPI
127 >  finalOut.close();
128 > #endif
129 >        
130   }
131  
132 < void DumpWriter::writeFinal(double finalTime){
132 > void DumpWriter::writeFinal(double currentTime){
133  
329 –  char finalName[500];
134    ofstream finalOut;
135 +  vector<ofstream*> fileStreams;
136  
332 –  const int BUFFERSIZE = 2000;
333 –  char tempBuffer[BUFFERSIZE];
334 –  char writeLine[BUFFERSIZE];  
335 –
336 –  double q[4];
337 –  DirectionalAtom* dAtom;
338 –  int nAtoms = entry_plug->n_atoms;
339 –  Atom** atoms = entry_plug->atoms;
340 –  int i, j, which_node, done, game_over, which_atom, local_index;
341 –  
342 –  
137   #ifdef IS_MPI
138    if(worldRank == 0 ){
139 < #endif // is_mpi
140 <    
141 <    strcpy( finalName, entry_plug->finalName );
348 <    
349 <    finalOut.open( finalName, ios::out | ios::trunc );
139 >
140 >    finalOut.open( entry_plug->finalName, ios::out | ios::trunc );
141 >
142      if( !finalOut ){
143        sprintf( painCave.errMsg,
144                 "Could not open \"%s\" for final dump output.\n",
145 <               finalName );
145 >               entry_plug->finalName );
146        painCave.isFatal = 1;
147        simError();
148      }
149 <    
358 <    // finalOut.setf( ios::scientific );
359 <    
360 < #ifdef IS_MPI
149 >
150    }
151 + #endif // is_mpi
152    
153 <  sprintf(checkPointMsg,"Opened file for final configuration\n");
154 <  MPIcheckPoint();  
153 >  fileStreams.push_back(&finalOut);  
154 >  writeFrame(fileStreams, currentTime);
155 >
156 > #ifdef IS_MPI
157 >  finalOut.close();
158 > #endif
159    
160 < #endif //is_mpi
160 > }
161  
162 + void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){
163 +
164 +  const int BUFFERSIZE = 2000;
165 +  const int MINIBUFFERSIZE = 100;
166 +
167 +  char tempBuffer[BUFFERSIZE];  
168 +  char writeLine[BUFFERSIZE];
169 +
170 +  int i, k;
171 +
172 + #ifdef IS_MPI
173    
174 +  /*********************************************************************
175 +   * Documentation?  You want DOCUMENTATION?
176 +   *
177 +   * Why all the potatoes below?  
178 +   *
179 +   * To make a long story short, the original version of DumpWriter
180 +   * worked in the most inefficient way possible.  Node 0 would
181 +   * poke each of the node for an individual atom's formatted data
182 +   * as node 0 worked its way down the global index. This was particularly
183 +   * inefficient since the method blocked all processors at every atom
184 +   * (and did it twice!).
185 +   *
186 +   * An intermediate version of DumpWriter could be described from Node
187 +   * zero's perspective as follows:
188 +   *
189 +   *  1) Have 100 of your friends stand in a circle.
190 +   *  2) When you say go, have all of them start tossing potatoes at
191 +   *     you (one at a time).
192 +   *  3) Catch the potatoes.
193 +   *
194 +   * It was an improvement, but MPI has buffers and caches that could
195 +   * best be described in this analogy as "potato nets", so there's no
196 +   * need to block the processors atom-by-atom.
197 +   *
198 +   * This new and improved DumpWriter works in an even more efficient
199 +   * way:
200 +   *
201 +   *  1) Have 100 of your friend stand in a circle.
202 +   *  2) When you say go, have them start tossing 5-pound bags of
203 +   *     potatoes at you.
204 +   *  3) Once you've caught a friend's bag of potatoes,
205 +   *     toss them a spud to let them know they can toss another bag.
206 +   *
207 +   * How's THAT for documentation?
208 +   *
209 +   *********************************************************************/
210 +
211 +  int *potatoes;
212 +  int myPotato;
213 +
214 +  int nProc;
215 +  int j, which_node, done, which_atom, local_index, currentIndex;
216 +  double atomData6[6];
217 +  double atomData13[13];
218 +  int isDirectional;
219 +  char* atomTypeString;
220 +  char MPIatomTypeString[MINIBUFFERSIZE];
221 +
222 + #else //is_mpi
223 +  int nAtoms = entry_plug->n_atoms;
224 + #endif //is_mpi
225 +
226 +  double q[4];
227 +  DirectionalAtom* dAtom;
228 +  Atom** atoms = entry_plug->atoms;
229 +  double pos[3], vel[3];
230 +
231   #ifndef IS_MPI
370 –    
371 –  finalOut << nAtoms << "\n";
372 –    
373 –  finalOut << finalTime << "\t"
374 –           << entry_plug->Hmat[0] << "\t"
375 –           << entry_plug->Hmat[1] << "\t"
376 –           << entry_plug->Hmat[2] << "\t"
377 –    
378 –           << entry_plug->Hmat[3] << "\t"
379 –           << entry_plug->Hmat[4] << "\t"
380 –           << entry_plug->Hmat[5] << "\t"
381 –    
382 –           << entry_plug->Hmat[6] << "\t"
383 –           << entry_plug->Hmat[7] << "\t"
384 –           << entry_plug->Hmat[8] << "\n";
232    
233 +  for(k = 0; k < outFile.size(); k++){
234 +    *outFile[k] << nAtoms << "\n";
235 +
236 +    *outFile[k] << currentTime << ";\t"
237 +               << entry_plug->Hmat[0][0] << "\t"
238 +                     << entry_plug->Hmat[1][0] << "\t"
239 +                     << entry_plug->Hmat[2][0] << ";\t"
240 +              
241 +               << entry_plug->Hmat[0][1] << "\t"
242 +                     << entry_plug->Hmat[1][1] << "\t"
243 +                     << entry_plug->Hmat[2][1] << ";\t"
244 +
245 +                     << entry_plug->Hmat[0][2] << "\t"
246 +                     << entry_plug->Hmat[1][2] << "\t"
247 +                     << entry_plug->Hmat[2][2] << ";";
248 +
249 +    //write out additional parameters, such as chi and eta
250 +    *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
251 +  }
252 +  
253    for( i=0; i<nAtoms; i++ ){
254 <      
254 >
255 >    atoms[i]->getPos(pos);
256 >    atoms[i]->getVel(vel);
257 >
258      sprintf( tempBuffer,
259               "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
260               atoms[i]->getType(),
261 <             atoms[i]->getX(),
262 <             atoms[i]->getY(),
263 <             atoms[i]->getZ(),
264 <             atoms[i]->get_vx(),
265 <             atoms[i]->get_vy(),
266 <             atoms[i]->get_vz());
261 >             pos[0],
262 >             pos[1],
263 >             pos[2],
264 >             vel[0],
265 >             vel[1],
266 >             vel[2]);
267      strcpy( writeLine, tempBuffer );
268  
269      if( atoms[i]->isDirectional() ){
270 <        
270 >
271        dAtom = (DirectionalAtom *)atoms[i];
272        dAtom->getQ( q );
273 <        
273 >
274        sprintf( tempBuffer,
275                 "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
276                 q[0],
# Line 414 | Line 284 | void DumpWriter::writeFinal(double finalTime){
284      }
285      else
286        strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
287 <      
288 <    finalOut << writeLine;
287 >
288 >    for(k = 0; k < outFile.size(); k++)
289 >      *outFile[k] << writeLine;
290    }
420 –  finalOut.flush();
421 –  finalOut.close();
291  
292   #else // is_mpi
293 +
294 +  /* code to find maximum tag value */
295    
296 <  // first thing first, suspend fatalities.
297 <  painCave.isEventLoop = 1;
296 >  int *tagub, flag, MAXTAG;
297 >  MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag);
298 >  if (flag) {
299 >    MAXTAG = *tagub;
300 >  } else {
301 >    MAXTAG = 32767;
302 >  }  
303  
428 –  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
304    int haveError;
305  
306    MPI_Status istatus;
307    int *AtomToProcMap = mpiSim->getAtomToProcMap();
308  
309    // write out header and node 0's coordinates
310 <  
436 <  haveError = 0;
310 >
311    if( worldRank == 0 ){
312 <    finalOut << mpiSim->getTotAtoms() << "\n";
312 >
313 >    // Node 0 needs a list of the magic potatoes for each processor;
314 >
315 >    nProc = mpiSim->getNumberProcessors();
316 >    potatoes = new int[nProc];
317 >
318 >    //write out the comment lines
319 >    for (i = 0; i < nProc; i++)
320 >      potatoes[i] = 0;
321      
322 <    finalOut << finalTime << "\t"
323 <             << entry_plug->Hmat[0] << "\t"
324 <             << entry_plug->Hmat[1] << "\t"
325 <             << entry_plug->Hmat[2] << "\t"
326 <      
327 <             << entry_plug->Hmat[3] << "\t"
328 <             << entry_plug->Hmat[4] << "\t"
329 <             << entry_plug->Hmat[5] << "\t"
330 <      
331 <             << entry_plug->Hmat[6] << "\t"
332 <             << entry_plug->Hmat[7] << "\t"
333 <             << entry_plug->Hmat[8] << "\n";
334 <    
322 >      for(k = 0; k < outFile.size(); k++){
323 >        *outFile[k] << mpiSim->getTotAtoms() << "\n";
324 >
325 >        *outFile[k] << currentTime << ";\t"
326 >                         << entry_plug->Hmat[0][0] << "\t"
327 >                         << entry_plug->Hmat[1][0] << "\t"
328 >                         << entry_plug->Hmat[2][0] << ";\t"
329 >
330 >                         << entry_plug->Hmat[0][1] << "\t"
331 >                         << entry_plug->Hmat[1][1] << "\t"
332 >                         << entry_plug->Hmat[2][1] << ";\t"
333 >
334 >                         << entry_plug->Hmat[0][2] << "\t"
335 >                         << entry_plug->Hmat[1][2] << "\t"
336 >                         << entry_plug->Hmat[2][2] << ";";
337 >  
338 >        *outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl;
339 >    }
340 >
341 >    currentIndex = 0;
342 >
343      for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
454 –      // Get the Node number which has this molecule:
344        
345 <      which_node = AtomToProcMap[i];    
345 >      // Get the Node number which has this atom;
346        
347 <      if (which_node == mpiSim->getMyNode()) {
347 >      which_node = AtomToProcMap[i];
348 >      
349 >      if (which_node != 0) {
350  
351 <        which_atom = i;
352 <        local_index=-1;        
353 <        for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) {
354 <          if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
351 >        if (potatoes[which_node] + 3 >= MAXTAG) {
352 >          // The potato was going to exceed the maximum value,
353 >          // so wrap this processor potato back to 0:        
354 >
355 >          potatoes[which_node] = 0;          
356 >          MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD);
357 >          
358          }
465 –        if (local_index != -1) {        
466 –          sprintf( tempBuffer,
467 –                   "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
468 –                   atoms[local_index]->getType(),
469 –                   atoms[local_index]->getX(),
470 –                   atoms[local_index]->getY(),
471 –                   atoms[local_index]->getZ(),
472 –                   atoms[local_index]->get_vx(),
473 –                   atoms[local_index]->get_vy(),
474 –                   atoms[local_index]->get_vz());
475 –          strcpy( writeLine, tempBuffer );
476 –          
477 –          if( atoms[local_index]->isDirectional() ){
478 –            
479 –            dAtom = (DirectionalAtom *)atoms[local_index];
480 –            dAtom->getQ( q );
481 –            
482 –            sprintf( tempBuffer,
483 –                     "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
484 –                     q[0],
485 –                     q[1],
486 –                     q[2],
487 –                     q[3],
488 –                     dAtom->getJx(),
489 –                     dAtom->getJy(),
490 –                     dAtom->getJz());
491 –            strcat( writeLine, tempBuffer );
492 –          }
493 –          else
494 –            strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );      
495 –        }
496 –        else {
497 –          sprintf(painCave.errMsg,
498 –                  "Atom %d not found on processor %d\n",
499 –                  i, worldRank );
500 –          haveError= 1;
501 –          simError();
502 –        }
359  
360 <        if(haveError) nodeZeroError();
505 <    
506 <      }
507 <      else {
360 >        myPotato = potatoes[which_node];        
361          
362 <        myStatus = 1;
363 <        MPI_Send(&myStatus, 1, MPI_INT, which_node,
364 <                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
365 <        MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
513 <                 MPI_COMM_WORLD);
514 <        MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
515 <                 TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
516 <        MPI_Recv(&myStatus, 1, MPI_INT, which_node,
517 <                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
362 >        MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node,
363 >                 myPotato, MPI_COMM_WORLD, &istatus);
364 >        
365 >        atomTypeString = MPIatomTypeString;
366          
367 <        if(!myStatus) nodeZeroError();
520 <      }
521 <      
522 <      finalOut << writeLine;
523 <    }
524 <    
525 <    // kill everyone off:
526 <    myStatus = -1;
527 <    for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
528 <      MPI_Send(&myStatus, 1, MPI_INT, j,
529 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
530 <    }
367 >        myPotato++;
368  
369 <  } else {
370 <    
371 <    done = 0;
372 <    while (!done) {
369 >        MPI_Recv(&isDirectional, 1, MPI_INT, which_node,
370 >                 myPotato, MPI_COMM_WORLD, &istatus);
371 >              
372 >        myPotato++;
373  
374 <      MPI_Recv(&myStatus, 1, MPI_INT, 0,
375 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
376 <      
377 <      if(!myStatus) anonymousNodeDie();
378 <      
379 <      if(myStatus < 0) break;
380 <      
381 <      MPI_Recv(&which_atom, 1, MPI_INT, 0,
382 <               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
383 <      
547 <      myStatus = 1;
548 <      local_index=-1;        
549 <      for (j=0; j < mpiSim->getMyNlocal(); j++) {
550 <        if (atoms[j]->getGlobalIndex() == which_atom) local_index = j;
551 <      }
552 <      if (local_index != -1) {
374 >        if (isDirectional) {          
375 >          MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node,
376 >                   myPotato, MPI_COMM_WORLD, &istatus);
377 >        } else {
378 >          MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node,
379 >                   myPotato, MPI_COMM_WORLD, &istatus);          
380 >        }
381 >        
382 >        myPotato++;
383 >        potatoes[which_node] = myPotato;
384  
385 <        //format the line
386 <        sprintf( tempBuffer,
387 <                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
388 <                 atoms[local_index]->getType(),
389 <                 atoms[local_index]->getX(),
390 <                 atoms[local_index]->getY(),
391 <                 atoms[local_index]->getZ(),
392 <                 atoms[local_index]->get_vx(),
393 <                 atoms[local_index]->get_vy(),
394 <                 atoms[local_index]->get_vz()); // check here.
395 <        strcpy( writeLine, tempBuffer );
396 <        
397 <        if( atoms[local_index]->isDirectional() ){
398 <          
399 <          dAtom = (DirectionalAtom *)atoms[local_index];
400 <          dAtom->getQ( q );
401 <          
402 <          sprintf( tempBuffer,
403 <                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
404 <                   q[0],
405 <                   q[1],
406 <                   q[2],
407 <                   q[3],
408 <                   dAtom->getJx(),
409 <                   dAtom->getJy(),
410 <                   dAtom->getJz());
411 <          strcat( writeLine, tempBuffer );
412 <        }
413 <        else{
414 <          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
415 <        }
416 <      }
417 <      else {
418 <        sprintf(painCave.errMsg,
419 <                "Atom %d not found on processor %d\n",
420 <                which_atom, worldRank );
421 <        myStatus = 0;
422 <        simError();
423 <        
424 <        strcpy( writeLine, "Hello, I'm an error.\n");
385 >      } else {
386 >        
387 >        haveError = 0;
388 >              which_atom = i;
389 >        
390 >        local_index = indexArray[currentIndex].first;        
391 >                
392 >        if (which_atom == indexArray[currentIndex].second) {
393 >          
394 >          atomTypeString = atoms[local_index]->getType();
395 >
396 >                atoms[local_index]->getPos(pos);
397 >                atoms[local_index]->getVel(vel);          
398 >
399 >          atomData6[0] = pos[0];
400 >          atomData6[1] = pos[1];
401 >          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 >        if(haveError) DieDieDie();
438 >        
439 >        currentIndex ++;
440        }
441 +      // If we've survived to here, format the line:
442 +      
443 +      if (!isDirectional) {
444 +        
445 +        sprintf( writeLine,
446 +                             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
447 +                             atomTypeString,
448 +                             atomData6[0],
449 +                             atomData6[1],
450 +                             atomData6[2],
451 +                             atomData6[3],
452 +                             atomData6[4],
453 +                             atomData6[5]);
454  
455 <      MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
456 <               TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
457 <      MPI_Send( &myStatus, 1, MPI_INT, 0,
458 <                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
455 >              strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
456 >        
457 >      } else {
458 >        
459 >              sprintf( writeLine,
460 >                             "%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",
461 >                             atomTypeString,
462 >                             atomData13[0],
463 >                             atomData13[1],
464 >                             atomData13[2],
465 >                             atomData13[3],
466 >                             atomData13[4],
467 >                             atomData13[5],
468 >                             atomData13[6],
469 >                             atomData13[7],
470 >                             atomData13[8],
471 >                             atomData13[9],
472 >                             atomData13[10],
473 >                             atomData13[11],
474 >                             atomData13[12]);
475 >        
476 >      }
477 >      
478 >      for(k = 0; k < outFile.size(); k++)
479 >        *outFile[k] << writeLine;
480      }
481 <  }
482 <  finalOut.flush();
483 <  sprintf( checkPointMsg,
484 <           "Sucessfully took a dump.\n");
485 <  MPIcheckPoint();
486 <  
607 <  if( worldRank == 0 ) finalOut.close();    
608 < #endif // is_mpi
609 < }
481 >    
482 >    for(k = 0; k < outFile.size(); k++)
483 >      outFile[k]->flush();
484 >    
485 >    sprintf( checkPointMsg,
486 >             "Sucessfully took a dump.\n");
487  
488 +    MPIcheckPoint();        
489  
490 +    delete[] potatoes;
491  
492 < #ifdef IS_MPI
492 >  } else {
493  
494 < // a couple of functions to let us escape the write loop
494 >    // worldRank != 0, so I'm a remote node.  
495  
496 < void dWrite::nodeZeroError( void ){
497 <  int j, myStatus;
496 >    // Set my magic potato to 0:
497 >
498 >    myPotato = 0;
499 >    currentIndex = 0;
500 >    
501 >    for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) {
502 >      
503 >      // Am I the node which has this atom?
504 >      
505 >      if (AtomToProcMap[i] == worldRank) {
506 >
507 >        if (myPotato + 3 >= MAXTAG) {
508 >
509 >          // The potato was going to exceed the maximum value,
510 >          // so wrap this processor potato back to 0 (and block until
511 >          // node 0 says we can go:
512 >
513 >          MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus);
514 >          
515 >        }
516 >        which_atom = i;
517 >        local_index = indexArray[currentIndex].first;        
518 >                
519 >        if (which_atom == indexArray[currentIndex].second) {
520 >        
521 >          atomTypeString = atoms[local_index]->getType();
522 >
523 >                atoms[local_index]->getPos(pos);
524 >                atoms[local_index]->getVel(vel);
525 >
526 >          atomData6[0] = pos[0];
527 >          atomData6[1] = pos[1];
528 >          atomData6[2] = pos[2];
529 >
530 >          atomData6[3] = vel[0];
531 >          atomData6[4] = vel[1];
532 >          atomData6[5] = vel[2];
533 >          
534 >          isDirectional = 0;
535 >
536 >          if( atoms[local_index]->isDirectional() ){
537 >
538 >            isDirectional = 1;
539 >            
540 >            dAtom = (DirectionalAtom *)atoms[local_index];
541 >            dAtom->getQ( q );
542 >            
543 >            for (int j = 0; j < 6 ; j++)
544 >              atomData13[j] = atomData6[j];
545 >            
546 >            atomData13[6] = q[0];
547 >            atomData13[7] = q[1];
548 >            atomData13[8] = q[2];
549 >            atomData13[9] = q[3];
550    
551 <  myStatus = 0;
552 <  for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
553 <    MPI_Send( &myStatus, 1, MPI_INT, j,
554 <              TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
624 <  }  
625 <  
551 >            atomData13[10] = dAtom->getJx();
552 >            atomData13[11] = dAtom->getJy();
553 >            atomData13[12] = dAtom->getJz();
554 >          }
555  
556 <  MPI_Finalize();
557 <  exit (0);
556 >        } else {
557 >                sprintf(painCave.errMsg,
558 >                              "Atom %d not found on processor %d\n",
559 >                              i, worldRank );
560 >                haveError= 1;
561 >                simError();
562 >              }
563 >
564 >        strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE);
565 >
566 >        // null terminate the string before sending (just in case):
567 >        MPIatomTypeString[MINIBUFFERSIZE-1] = '\0';
568 >
569 >        MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
570 >                             myPotato, MPI_COMM_WORLD);
571 >        
572 >        myPotato++;
573 >
574 >        MPI_Send(&isDirectional, 1, MPI_INT, 0,
575 >                             myPotato, MPI_COMM_WORLD);
576 >        
577 >        myPotato++;
578 >        
579 >        if (isDirectional) {
580 >
581 >          MPI_Send(atomData13, 13, MPI_DOUBLE, 0,
582 >                   myPotato, MPI_COMM_WORLD);
583 >          
584 >        } else {
585 >
586 >          MPI_Send(atomData6, 6, MPI_DOUBLE, 0,
587 >                   myPotato, MPI_COMM_WORLD);
588 >        }
589 >
590 >        myPotato++;  
591 >        currentIndex++;    
592 >      }
593 >    }
594 >
595 >    sprintf( checkPointMsg,
596 >             "Sucessfully took a dump.\n");
597 >    MPIcheckPoint();        
598 >    
599 >  }
600    
601 + #endif // is_mpi
602   }
603  
604 < void dWrite::anonymousNodeDie( void ){
604 > #ifdef IS_MPI
605  
606 + // a couple of functions to let us escape the write loop
607 +
608 + void dWrite::DieDieDie( void ){
609 +
610    MPI_Finalize();
611    exit (0);
612   }

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