# | Line 2 | Line 2 | |
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2 | #include <iostream> | |
3 | #include <fstream> | |
4 | ||
5 | + | #ifdef IS_MPI |
6 | + | #include <mpi.h> |
7 | + | #include "mpiSimulation.hpp" |
8 | + | #define TAKE_THIS_TAG 0 |
9 | + | #endif //is_mpi |
10 | + | |
11 | #include "ReadWrite.hpp" | |
12 | #include "simError.h" | |
13 | ||
14 | ||
15 | + | |
16 | + | |
17 | + | |
18 | DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ | |
19 | ||
20 | < | entry_plug = the_entry_plug; |
21 | < | |
22 | < | strcpy( outName, entry_plug->sampleName ); |
14 | < | outFile.open(outName, ios::out | ios::trunc ); |
15 | < | |
16 | < | if( !outFile ){ |
20 | > | #ifdef IS_MPI |
21 | > | if(worldRank == 0 ){ |
22 | > | #endif // is_mpi |
23 | ||
24 | < | sprintf( painCave.errMsg, |
25 | < | "Could not open \"%s\" for dump output.\n", |
26 | < | outName); |
27 | < | painCave.isFatal = 1; |
28 | < | simError(); |
29 | < | } |
24 | > | entry_plug = the_entry_plug; |
25 | > | |
26 | > | strcpy( outName, entry_plug->sampleName ); |
27 | > | |
28 | > | std::cerr << "Opening " << outName << " for dumping.\n"; |
29 | > | |
30 | > | outFile.open(outName, ios::out | ios::trunc ); |
31 | > | |
32 | > | if( !outFile ){ |
33 | > | |
34 | > | sprintf( painCave.errMsg, |
35 | > | "Could not open \"%s\" for dump output.\n", |
36 | > | outName); |
37 | > | painCave.isFatal = 1; |
38 | > | simError(); |
39 | > | } |
40 | ||
41 | < | //outFile.setf( ios::scientific ); |
41 | > | //outFile.setf( ios::scientific ); |
42 | > | |
43 | > | #ifdef IS_MPI |
44 | > | } |
45 | > | |
46 | > | sprintf( checkPointMsg, |
47 | > | "Sucessfully opened output file for dumping.\n"); |
48 | > | MPIcheckPoint(); |
49 | > | #endif // is_mpi |
50 | } | |
51 | ||
52 | DumpWriter::~DumpWriter( ){ | |
53 | ||
54 | < | outFile.close(); |
54 | > | #ifdef IS_MPI |
55 | > | if(worldRank == 0 ){ |
56 | > | #endif // is_mpi |
57 | > | |
58 | > | outFile.close(); |
59 | > | |
60 | > | #ifdef IS_MPI |
61 | > | } |
62 | > | #endif // is_mpi |
63 | } | |
64 | ||
65 | void DumpWriter::writeDump( double currentTime ){ | |
66 | + | |
67 | + | const int BUFFERSIZE = 2000; |
68 | + | char tempBuffer[BUFFERSIZE]; |
69 | + | char writeLine[BUFFERSIZE]; |
70 | ||
71 | int i; | |
72 | double q[4]; | |
73 | DirectionalAtom* dAtom; | |
74 | int nAtoms = entry_plug->n_atoms; | |
75 | Atom** atoms = entry_plug->atoms; | |
76 | + | |
77 | ||
78 | < | |
78 | > | #ifndef IS_MPI |
79 | > | |
80 | outFile << nAtoms << "\n"; | |
81 | < | |
81 | > | |
82 | outFile << currentTime << "\t" | |
83 | << entry_plug->box_x << "\t" | |
84 | << entry_plug->box_y << "\t" | |
85 | << entry_plug->box_z << "\n"; | |
86 | < | |
86 | > | |
87 | for( i=0; i<nAtoms; i++ ){ | |
88 | + | |
89 | + | sprintf( tempBuffer, |
90 | + | "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
91 | + | atoms[i]->getType(), |
92 | + | atoms[i]->getX(), |
93 | + | atoms[i]->getY(), |
94 | + | atoms[i]->getZ(), |
95 | + | atoms[i]->get_vx(), |
96 | + | atoms[i]->get_vy(), |
97 | + | atoms[i]->get_vz()); |
98 | + | strcpy( writeLine, tempBuffer ); |
99 | ||
51 | – | outFile |
52 | – | << atoms[i]->getType() << "\t" |
53 | – | << atoms[i]->getX() << "\t" |
54 | – | << atoms[i]->getY() << "\t" |
55 | – | << atoms[i]->getZ() << "\t" |
56 | – | << atoms[i]->get_vx() << "\t" |
57 | – | << atoms[i]->get_vy() << "\t" |
58 | – | << atoms[i]->get_vz() << "\t"; |
59 | – | |
100 | if( atoms[i]->isDirectional() ){ | |
101 | < | |
101 | > | |
102 | dAtom = (DirectionalAtom *)atoms[i]; | |
103 | dAtom->getQ( q ); | |
104 | < | |
105 | < | outFile |
106 | < | << q[0] << "\t" |
107 | < | << q[1] << "\t" |
108 | < | << q[2] << "\t" |
109 | < | << q[3] << "\t" |
110 | < | << dAtom->getJx() << "\t" |
111 | < | << dAtom->getJy() << "\t" |
112 | < | << dAtom->getJz() << "\n"; |
104 | > | |
105 | > | sprintf( tempBuffer, |
106 | > | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
107 | > | q[0], |
108 | > | q[1], |
109 | > | q[2], |
110 | > | q[3], |
111 | > | dAtom->getJx(), |
112 | > | dAtom->getJy(), |
113 | > | dAtom->getJz()); |
114 | > | strcat( writeLine, tempBuffer ); |
115 | } | |
116 | < | else{ |
117 | < | outFile |
118 | < | << 0.0 << "\t" |
119 | < | << 0.0 << "\t" |
78 | < | << 0.0 << "\t" |
79 | < | << 0.0 << "\t" |
80 | < | << 0.0 << "\t" |
81 | < | << 0.0 << "\t" |
82 | < | << 0.0 << "\n"; |
83 | < | } |
116 | > | else |
117 | > | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
118 | > | |
119 | > | outFile << writeLine; |
120 | } | |
121 | outFile.flush(); | |
86 | – | } |
122 | ||
123 | + | #else // is_mpi |
124 | ||
125 | < | void DumpWriter::writeFinal(){ |
125 | > | int masterIndex; |
126 | > | int nodeAtomsStart; |
127 | > | int nodeAtomsEnd; |
128 | > | int mpiErr; |
129 | > | int sendError; |
130 | > | int procIndex; |
131 | > | |
132 | > | MPI_Status istatus[MPI_STATUS_SIZE]; |
133 | ||
134 | < | char finalName[500]; |
135 | < | strcpy( finalName, entry_plug->finalName ); |
134 | > | |
135 | > | // write out header and node 0's coordinates |
136 | ||
137 | < | ofstream finalOut( finalName ); |
138 | < | if( !finalOut ){ |
139 | < | sprintf( painCave.errMsg, |
140 | < | "Could not open \"%s\" for final dump output.\n", |
141 | < | finalName ); |
142 | < | painCave.isFatal = 1; |
143 | < | simError(); |
137 | > | if( worldRank == 0 ){ |
138 | > | outFile << mpiSim->getTotAtoms() << "\n"; |
139 | > | |
140 | > | outFile << currentTime << "\t" |
141 | > | << entry_plug->box_x << "\t" |
142 | > | << entry_plug->box_y << "\t" |
143 | > | << entry_plug->box_z << "\n"; |
144 | > | |
145 | > | masterIndex = 0; |
146 | > | for( i=0; i<nAtoms; i++ ){ |
147 | > | |
148 | > | sprintf( tempBuffer, |
149 | > | "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
150 | > | atoms[i]->getType(), |
151 | > | atoms[i]->getX(), |
152 | > | atoms[i]->getY(), |
153 | > | atoms[i]->getZ(), |
154 | > | atoms[i]->get_vx(), |
155 | > | atoms[i]->get_vy(), |
156 | > | atoms[i]->get_vz()); |
157 | > | strcpy( writeLine, tempBuffer ); |
158 | > | |
159 | > | if( atoms[i]->isDirectional() ){ |
160 | > | |
161 | > | dAtom = (DirectionalAtom *)atoms[i]; |
162 | > | dAtom->getQ( q ); |
163 | > | |
164 | > | sprintf( tempBuffer, |
165 | > | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
166 | > | q[0], |
167 | > | q[1], |
168 | > | q[2], |
169 | > | q[3], |
170 | > | dAtom->getJx(), |
171 | > | dAtom->getJy(), |
172 | > | dAtom->getJz()); |
173 | > | strcat( writeLine, tempBuffer ); |
174 | > | } |
175 | > | else |
176 | > | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
177 | > | |
178 | > | outFile << writeLine; |
179 | > | masterIndex++; |
180 | > | } |
181 | > | outFile.flush(); |
182 | } | |
183 | < | |
184 | < | // finalOut.setf( ios::scientific ); |
183 | > | |
184 | > | sprintf( checkPointMsg, |
185 | > | "Sucessfully wrote node 0's dump configuration.\n"); |
186 | > | MPIcheckPoint(); |
187 | > | |
188 | > | for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
189 | > | procIndex++){ |
190 | > | |
191 | > | if( worldRank == 0 ){ |
192 | > | |
193 | > | mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
194 | > | TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
195 | > | |
196 | > | mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
197 | > | TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
198 | > | |
199 | > | // Make sure where node 0 is writing to, matches where the |
200 | > | // receiving node expects it to be. |
201 | > | |
202 | > | if (masterIndex != nodeAtomsStart){ |
203 | > | sendError = 1; |
204 | > | mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
205 | > | MPI_COMM_WORLD); |
206 | > | sprintf(painCave.errMsg, |
207 | > | "DumpWriter error: atoms start index (%d) for " |
208 | > | "node %d not equal to master index (%d)", |
209 | > | nodeAtomsStart,procIndex,masterIndex ); |
210 | > | painCave.isFatal = 1; |
211 | > | simError(); |
212 | > | } |
213 | > | |
214 | > | sendError = 0; |
215 | > | mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
216 | > | MPI_COMM_WORLD); |
217 | > | |
218 | > | // recieve the nodes writeLines |
219 | > | |
220 | > | for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
221 | > | |
222 | > | mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
223 | > | TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
224 | > | |
225 | > | outFile << writeLine; |
226 | > | masterIndex++; |
227 | > | } |
228 | > | } |
229 | > | |
230 | > | else if( worldRank == procIndex ){ |
231 | > | |
232 | > | nodeAtomsStart = mpiSim->getMyAtomStart(); |
233 | > | nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
234 | > | |
235 | > | fprintf( stderr, |
236 | > | "node %d: myatomStart-> %d; myatomEnd-> %d\n", |
237 | > | worldRank, nodeAtomsStart, nodeAtomsEnd ); |
238 | > | |
239 | > | mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
240 | > | MPI_COMM_WORLD); |
241 | > | mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
242 | > | MPI_COMM_WORLD); |
243 | > | |
244 | > | fprintf( stderr, "node %d: sent off the start and end\n", worldRank ); |
245 | > | |
246 | > | sendError = -1; |
247 | > | mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
248 | > | MPI_COMM_WORLD, istatus); |
249 | > | |
250 | > | fprintf( stderr, "node %d: value of sendError is %d\n", worldRank, sendError ); |
251 | > | |
252 | > | if (sendError) MPIcheckPoint(); |
253 | > | |
254 | > | // send current node's configuration line by line. |
255 | > | |
256 | > | for( i=0; i<nAtoms; i++ ){ |
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()); |
267 | > | strcpy( writeLine, tempBuffer ); |
268 | > | |
269 | > | if( atoms[i]->isDirectional() ){ |
270 | > | |
271 | > | dAtom = (DirectionalAtom *)atoms[i]; |
272 | > | dAtom->getQ( q ); |
273 | > | |
274 | > | sprintf( tempBuffer, |
275 | > | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
276 | > | q[0], |
277 | > | q[1], |
278 | > | q[2], |
279 | > | q[3], |
280 | > | dAtom->getJx(), |
281 | > | dAtom->getJy(), |
282 | > | dAtom->getJz()); |
283 | > | strcat( writeLine, tempBuffer ); |
284 | > | } |
285 | > | else |
286 | > | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
287 | > | |
288 | > | fprintf( stderr, |
289 | > | "node %d: I'm sending the line:\n->%s\n", worldRank, writeLine ); |
290 | > | |
291 | > | mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
292 | > | MPI_COMM_WORLD); |
293 | > | } |
294 | > | } |
295 | > | |
296 | > | sprintf(checkPointMsg,"Node %d sent dump configuration.", |
297 | > | procIndex); |
298 | > | MPIcheckPoint(); |
299 | > | } |
300 | ||
301 | + | #endif // is_mpi |
302 | + | } |
303 | ||
304 | + | |
305 | + | |
306 | + | void DumpWriter::writeFinal(){ |
307 | + | |
308 | + | |
309 | + | const int BUFFERSIZE = 2000; |
310 | + | char tempBuffer[500]; |
311 | + | char writeLine[BUFFERSIZE]; |
312 | + | |
313 | + | char finalName[500]; |
314 | + | |
315 | int i; | |
316 | double q[4]; | |
317 | DirectionalAtom* dAtom; | |
318 | int nAtoms = entry_plug->n_atoms; | |
319 | Atom** atoms = entry_plug->atoms; | |
320 | + | |
321 | + | ofstream finalOut; |
322 | + | |
323 | + | #ifdef IS_MPI |
324 | + | if(worldRank == 0 ){ |
325 | + | #endif // is_mpi |
326 | + | |
327 | + | strcpy( finalName, entry_plug->finalName ); |
328 | + | |
329 | + | finalOut.open( finalName, ios::out | ios::trunc ); |
330 | + | if( !finalOut ){ |
331 | + | sprintf( painCave.errMsg, |
332 | + | "Could not open \"%s\" for final dump output.\n", |
333 | + | finalName ); |
334 | + | painCave.isFatal = 1; |
335 | + | simError(); |
336 | + | } |
337 | + | |
338 | + | // finalOut.setf( ios::scientific ); |
339 | + | |
340 | + | #ifdef IS_MPI |
341 | + | } |
342 | + | |
343 | + | sprintf(checkPointMsg,"Opened file for final configuration\n"); |
344 | + | MPIcheckPoint(); |
345 | + | |
346 | + | #endif //is_mpi |
347 | ||
348 | + | |
349 | ||
350 | + | #ifndef IS_MPI |
351 | + | |
352 | finalOut << nAtoms << "\n"; | |
353 | < | |
354 | < | finalOut << 0.0 << "\t" |
355 | < | << entry_plug->box_x << "\t" |
356 | < | << entry_plug->box_y << "\t" |
357 | < | << entry_plug->box_z << "\n"; |
119 | < | |
353 | > | |
354 | > | finalOut << entry_plug->box_x << "\t" |
355 | > | << entry_plug->box_y << "\t" |
356 | > | << entry_plug->box_z << "\n"; |
357 | > | |
358 | for( i=0; i<nAtoms; i++ ){ | |
359 | + | |
360 | + | sprintf( tempBuffer, |
361 | + | "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
362 | + | atoms[i]->getType(), |
363 | + | atoms[i]->getX(), |
364 | + | atoms[i]->getY(), |
365 | + | atoms[i]->getZ(), |
366 | + | atoms[i]->get_vx(), |
367 | + | atoms[i]->get_vy(), |
368 | + | atoms[i]->get_vz()); |
369 | + | strcpy( writeLine, tempBuffer ); |
370 | ||
122 | – | finalOut |
123 | – | << atoms[i]->getType() << "\t" |
124 | – | << atoms[i]->getX() << "\t" |
125 | – | << atoms[i]->getY() << "\t" |
126 | – | << atoms[i]->getZ() << "\t" |
127 | – | << atoms[i]->get_vx() << "\t" |
128 | – | << atoms[i]->get_vy() << "\t" |
129 | – | << atoms[i]->get_vz() << "\t"; |
130 | – | |
371 | if( atoms[i]->isDirectional() ){ | |
372 | < | |
372 | > | |
373 | dAtom = (DirectionalAtom *)atoms[i]; | |
374 | dAtom->getQ( q ); | |
375 | + | |
376 | + | sprintf( tempBuffer, |
377 | + | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
378 | + | q[0], |
379 | + | q[1], |
380 | + | q[2], |
381 | + | q[3], |
382 | + | dAtom->getJx(), |
383 | + | dAtom->getJy(), |
384 | + | dAtom->getJz()); |
385 | + | strcat( writeLine, tempBuffer ); |
386 | + | } |
387 | + | else |
388 | + | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
389 | ||
390 | < | finalOut |
391 | < | << q[0] << "\t" |
392 | < | << q[1] << "\t" |
393 | < | << q[2] << "\t" |
394 | < | << q[3] << "\t" |
395 | < | << dAtom->getJx() << "\t" |
396 | < | << dAtom->getJy() << "\t" |
397 | < | << dAtom->getJz() << "\n"; |
390 | > | finalOut << writeLine; |
391 | > | } |
392 | > | finalOut.flush(); |
393 | > | |
394 | > | #else // is_mpi |
395 | > | |
396 | > | int masterIndex; |
397 | > | int nodeAtomsStart; |
398 | > | int nodeAtomsEnd; |
399 | > | int mpiErr; |
400 | > | int sendError; |
401 | > | int procIndex; |
402 | > | |
403 | > | MPI_Status istatus[MPI_STATUS_SIZE]; |
404 | > | |
405 | > | |
406 | > | // write out header and node 0's coordinates |
407 | > | |
408 | > | if( worldRank == 0 ){ |
409 | > | finalOut << mpiSim->getTotAtoms() << "\n"; |
410 | > | |
411 | > | finalOut << entry_plug->box_x << "\t" |
412 | > | << entry_plug->box_y << "\t" |
413 | > | << entry_plug->box_z << "\n"; |
414 | > | |
415 | > | masterIndex = 0; |
416 | > | |
417 | > | std::cerr << "about to write node 0 aztoms. nAtoms = " << nAtoms << "\n"; |
418 | > | |
419 | > | for( i=0; i<nAtoms; i++ ){ |
420 | > | |
421 | > | sprintf( tempBuffer, |
422 | > | "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
423 | > | atoms[i]->getType(), |
424 | > | atoms[i]->getX(), |
425 | > | atoms[i]->getY(), |
426 | > | atoms[i]->getZ(), |
427 | > | atoms[i]->get_vx(), |
428 | > | atoms[i]->get_vy(), |
429 | > | atoms[i]->get_vz()); |
430 | > | strcpy( writeLine, tempBuffer ); |
431 | > | |
432 | > | if( atoms[i]->isDirectional() ){ |
433 | > | |
434 | > | dAtom = (DirectionalAtom *)atoms[i]; |
435 | > | dAtom->getQ( q ); |
436 | > | |
437 | > | sprintf( tempBuffer, |
438 | > | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
439 | > | q[0], |
440 | > | q[1], |
441 | > | q[2], |
442 | > | q[3], |
443 | > | dAtom->getJx(), |
444 | > | dAtom->getJy(), |
445 | > | dAtom->getJz()); |
446 | > | strcat( writeLine, tempBuffer ); |
447 | > | } |
448 | > | else |
449 | > | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
450 | > | |
451 | > | finalOut << writeLine; |
452 | > | masterIndex++; |
453 | } | |
454 | < | else{ |
455 | < | finalOut |
456 | < | << 0.0 << "\t" |
457 | < | << 0.0 << "\t" |
458 | < | << 0.0 << "\t" |
459 | < | << 0.0 << "\t" |
460 | < | << 0.0 << "\t" |
461 | < | << 0.0 << "\t" |
462 | < | << 0.0 << "\n"; |
454 | > | finalOut.flush(); |
455 | > | } |
456 | > | |
457 | > | for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
458 | > | procIndex++){ |
459 | > | |
460 | > | if( worldRank == 0 ){ |
461 | > | |
462 | > | mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
463 | > | TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
464 | > | |
465 | > | mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
466 | > | TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
467 | > | |
468 | > | // Make sure where node 0 is writing to, matches where the |
469 | > | // receiving node expects it to be. |
470 | > | |
471 | > | if (masterIndex != nodeAtomsStart){ |
472 | > | sendError = 1; |
473 | > | mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
474 | > | MPI_COMM_WORLD); |
475 | > | sprintf(painCave.errMsg, |
476 | > | "DumpWriter error: atoms start index (%d) for " |
477 | > | "node %d not equal to master index (%d)", |
478 | > | nodeAtomsStart,procIndex,masterIndex ); |
479 | > | painCave.isFatal = 1; |
480 | > | simError(); |
481 | > | } |
482 | > | |
483 | > | sendError = 0; |
484 | > | mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
485 | > | MPI_COMM_WORLD); |
486 | > | |
487 | > | // recieve the nodes writeLines |
488 | > | |
489 | > | for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
490 | > | |
491 | > | mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
492 | > | TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
493 | > | |
494 | > | finalOut << writeLine; |
495 | > | masterIndex++; |
496 | > | } |
497 | > | |
498 | > | finalOut.flush(); |
499 | } | |
500 | + | |
501 | + | else if( worldRank == procIndex ){ |
502 | + | |
503 | + | nodeAtomsStart = mpiSim->getMyAtomStart(); |
504 | + | nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
505 | + | |
506 | + | mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
507 | + | MPI_COMM_WORLD); |
508 | + | mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
509 | + | MPI_COMM_WORLD); |
510 | + | |
511 | + | mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
512 | + | MPI_COMM_WORLD, istatus); |
513 | + | if (sendError) MPIcheckPoint(); |
514 | + | |
515 | + | // send current node's configuration line by line. |
516 | + | |
517 | + | for( i=0; i<nAtoms; i++ ){ |
518 | + | |
519 | + | sprintf( tempBuffer, |
520 | + | "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
521 | + | atoms[i]->getType(), |
522 | + | atoms[i]->getX(), |
523 | + | atoms[i]->getY(), |
524 | + | atoms[i]->getZ(), |
525 | + | atoms[i]->get_vx(), |
526 | + | atoms[i]->get_vy(), |
527 | + | atoms[i]->get_vz()); |
528 | + | strcpy( writeLine, tempBuffer ); |
529 | + | |
530 | + | if( atoms[i]->isDirectional() ){ |
531 | + | |
532 | + | dAtom = (DirectionalAtom *)atoms[i]; |
533 | + | dAtom->getQ( q ); |
534 | + | |
535 | + | sprintf( tempBuffer, |
536 | + | "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
537 | + | q[0], |
538 | + | q[1], |
539 | + | q[2], |
540 | + | q[3], |
541 | + | dAtom->getJx(), |
542 | + | dAtom->getJy(), |
543 | + | dAtom->getJz()); |
544 | + | strcat( writeLine, tempBuffer ); |
545 | + | } |
546 | + | else |
547 | + | strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
548 | + | |
549 | + | mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
550 | + | MPI_COMM_WORLD); |
551 | + | } |
552 | + | } |
553 | + | |
554 | + | sprintf(checkPointMsg,"Node %d sent dump configuration.", |
555 | + | procIndex); |
556 | + | MPIcheckPoint(); |
557 | } | |
558 | < | finalOut.close(); |
558 | > | |
559 | > | if( worldRank == 0 ) finalOut.close(); |
560 | > | |
561 | > | |
562 | > | #endif // is_mpi |
563 | } |
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