4 |
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|
5 |
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#ifdef IS_MPI |
6 |
|
#include <mpi.h> |
7 |
+ |
#include <mpi++.h> |
8 |
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#include "mpiSimulation.hpp" |
9 |
< |
#define TAKE_THIS_TAG 0 |
9 |
> |
#define TAKE_THIS_TAG_CHAR 1 |
10 |
> |
#define TAKE_THIS_TAG_INT 2 |
11 |
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#endif //is_mpi |
12 |
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|
13 |
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#include "ReadWrite.hpp" |
14 |
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#include "simError.h" |
15 |
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|
14 |
– |
#define GAME_OVER -1 |
15 |
– |
|
16 |
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DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
17 |
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|
18 |
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entry_plug = the_entry_plug; |
66 |
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char tempBuffer[BUFFERSIZE]; |
67 |
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char writeLine[BUFFERSIZE]; |
68 |
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|
69 |
< |
int i; |
69 |
> |
int i, j, which_node, done, game_over, which_atom, local_index; |
70 |
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double q[4]; |
71 |
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DirectionalAtom* dAtom; |
72 |
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int nAtoms = entry_plug->n_atoms; |
120 |
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outFile.flush(); |
121 |
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|
122 |
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#else // is_mpi |
123 |
+ |
|
124 |
+ |
MPI::Status istatus; |
125 |
+ |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
126 |
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|
124 |
– |
MPI_Status istatus[MPI_STATUS_SIZE]; |
125 |
– |
|
127 |
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// write out header and node 0's coordinates |
128 |
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|
129 |
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if( worldRank == 0 ){ |
133 |
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<< entry_plug->box_x << "\t" |
134 |
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<< entry_plug->box_y << "\t" |
135 |
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<< entry_plug->box_z << "\n"; |
136 |
< |
|
137 |
< |
for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) { |
138 |
< |
// Get the Node number which has this molecule: |
136 |
> |
outFile.flush(); |
137 |
> |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
138 |
> |
// Get the Node number which has this atom; |
139 |
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|
140 |
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which_node = AtomToProcMap[i]; |
141 |
|
|
142 |
< |
if (which_node == mpiPlug->myNode) { |
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 ); |
142 |
> |
if (which_node == 0 ) { |
143 |
|
|
144 |
< |
if( atoms[i]->isDirectional() ){ |
145 |
< |
|
146 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
147 |
< |
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 ); |
144 |
> |
which_atom = i; |
145 |
> |
local_index=-1; |
146 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
147 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
148 |
|
} |
149 |
< |
else |
150 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
149 |
> |
if (local_index != -1) { |
150 |
> |
//format the line |
151 |
> |
sprintf( tempBuffer, |
152 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
153 |
> |
atoms[local_index]->getType(), |
154 |
> |
atoms[local_index]->getX(), |
155 |
> |
atoms[local_index]->getY(), |
156 |
> |
atoms[local_index]->getZ(), |
157 |
> |
atoms[local_index]->get_vx(), |
158 |
> |
atoms[local_index]->get_vy(), |
159 |
> |
atoms[local_index]->get_vz()); // check here. |
160 |
> |
strcpy( writeLine, tempBuffer ); |
161 |
> |
|
162 |
> |
if( atoms[local_index]->isDirectional() ){ |
163 |
> |
|
164 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
165 |
> |
dAtom->getQ( q ); |
166 |
> |
|
167 |
> |
sprintf( tempBuffer, |
168 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
169 |
> |
q[0], |
170 |
> |
q[1], |
171 |
> |
q[2], |
172 |
> |
q[3], |
173 |
> |
dAtom->getJx(), |
174 |
> |
dAtom->getJy(), |
175 |
> |
dAtom->getJz()); |
176 |
> |
strcat( writeLine, tempBuffer ); |
177 |
> |
|
178 |
> |
} |
179 |
> |
else |
180 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
181 |
> |
} |
182 |
> |
else { |
183 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
184 |
> |
} |
185 |
> |
} |
186 |
> |
else { |
187 |
|
|
188 |
< |
} else { |
189 |
< |
|
190 |
< |
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG); |
191 |
< |
MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
192 |
< |
TAKE_THIS_TAG, istatus); |
188 |
> |
//std::cerr << "node 0: sending node " << which_node << " request for atom " << i << "\n"; |
189 |
> |
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT); |
190 |
> |
//std::cerr << "node 0: sent!\n"; |
191 |
> |
MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
192 |
> |
TAKE_THIS_TAG_CHAR, istatus); |
193 |
> |
//std::cerr << "node 0: got this line: " << writeLine; |
194 |
|
} |
195 |
|
|
196 |
|
outFile << writeLine; |
197 |
+ |
outFile.flush(); |
198 |
|
} |
199 |
|
|
200 |
|
// kill everyone off: |
201 |
< |
for (j = 0; j < mpiPlug->numberProcessors; j++) { |
202 |
< |
MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG); |
201 |
> |
game_over = -1; |
202 |
> |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
203 |
> |
MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG_INT); |
204 |
|
} |
205 |
|
|
206 |
|
} else { |
207 |
|
|
208 |
|
done = 0; |
209 |
|
while (!done) { |
210 |
< |
MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0, |
211 |
< |
TAKE_THIS_TAG, istatus); |
212 |
< |
|
213 |
< |
if (which_atom == GAME_OVER) { |
210 |
> |
//std::cerr << "node: " << mpiSim->getMyNode() << " Waiting for receive \n"; |
211 |
> |
MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, |
212 |
> |
TAKE_THIS_TAG_INT, istatus); |
213 |
> |
//std::cerr << "node: " << mpiSim->getMyNode() << " got request for atom " << which_atom << "\n"; |
214 |
> |
if (which_atom == -1) { |
215 |
|
done=1; |
216 |
|
continue; |
217 |
|
} else { |
218 |
< |
|
219 |
< |
//format the line |
220 |
< |
sprintf( tempBuffer, |
221 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
222 |
< |
atoms[which_atom]->getType(), |
223 |
< |
atoms[which_atom]->getX(), |
224 |
< |
atoms[which_atom]->getY(), |
225 |
< |
atoms[which_atom]->getZ(), |
226 |
< |
atoms[which_atom]->get_vx(), |
227 |
< |
atoms[which_atom]->get_vy(), |
228 |
< |
atoms[which_atom]->get_vz()); // check here. |
229 |
< |
strcpy( writeLine, tempBuffer ); |
218 |
> |
local_index=-1; |
219 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
220 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
221 |
> |
} |
222 |
> |
if (local_index != -1) { |
223 |
> |
//format the line |
224 |
> |
sprintf( tempBuffer, |
225 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
226 |
> |
atoms[local_index]->getType(), |
227 |
> |
atoms[local_index]->getX(), |
228 |
> |
atoms[local_index]->getY(), |
229 |
> |
atoms[local_index]->getZ(), |
230 |
> |
atoms[local_index]->get_vx(), |
231 |
> |
atoms[local_index]->get_vy(), |
232 |
> |
atoms[local_index]->get_vz()); // check here. |
233 |
> |
strcpy( writeLine, tempBuffer ); |
234 |
|
|
235 |
< |
if( atoms[which_atom]->isDirectional() ){ |
236 |
< |
|
237 |
< |
dAtom = (DirectionalAtom *)atoms[which_atom]; |
238 |
< |
dAtom->getQ( q ); |
239 |
< |
|
240 |
< |
sprintf( tempBuffer, |
241 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
242 |
< |
q[0], |
243 |
< |
q[1], |
244 |
< |
q[2], |
245 |
< |
q[3], |
246 |
< |
dAtom->getJx(), |
247 |
< |
dAtom->getJy(), |
248 |
< |
dAtom->getJz()); |
249 |
< |
strcat( writeLine, tempBuffer ); |
250 |
< |
} |
251 |
< |
else |
252 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
253 |
< |
|
254 |
< |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
255 |
< |
TAKE_THIS_TAG); |
235 |
> |
if( atoms[local_index]->isDirectional() ){ |
236 |
> |
|
237 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
238 |
> |
dAtom->getQ( q ); |
239 |
> |
|
240 |
> |
sprintf( tempBuffer, |
241 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
242 |
> |
q[0], |
243 |
> |
q[1], |
244 |
> |
q[2], |
245 |
> |
q[3], |
246 |
> |
dAtom->getJx(), |
247 |
> |
dAtom->getJy(), |
248 |
> |
dAtom->getJz()); |
249 |
> |
strcat( writeLine, tempBuffer ); |
250 |
> |
} |
251 |
> |
else |
252 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
253 |
> |
// std::cerr << "node: " << mpiSim->getMyNode() << " sending this line" << writeLine; |
254 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
255 |
> |
TAKE_THIS_TAG_CHAR); |
256 |
> |
} else { |
257 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
258 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
259 |
> |
TAKE_THIS_TAG_CHAR); |
260 |
> |
} |
261 |
|
} |
262 |
|
} |
263 |
|
} |
269 |
|
} |
270 |
|
|
271 |
|
void DumpWriter::writeFinal(){ |
272 |
< |
|
272 |
> |
|
273 |
|
char finalName[500]; |
274 |
|
ofstream finalOut; |
275 |
+ |
|
276 |
+ |
const int BUFFERSIZE = 2000; |
277 |
+ |
char tempBuffer[BUFFERSIZE]; |
278 |
+ |
char writeLine[BUFFERSIZE]; |
279 |
+ |
|
280 |
+ |
double q[4]; |
281 |
+ |
DirectionalAtom* dAtom; |
282 |
+ |
int nAtoms = entry_plug->n_atoms; |
283 |
+ |
Atom** atoms = entry_plug->atoms; |
284 |
+ |
int i, j, which_node, done, game_over, which_atom, local_index; |
285 |
|
|
286 |
+ |
|
287 |
|
#ifdef IS_MPI |
288 |
|
if(worldRank == 0 ){ |
289 |
|
#endif // is_mpi |
317 |
|
finalOut << entry_plug->box_x << "\t" |
318 |
|
<< entry_plug->box_y << "\t" |
319 |
|
<< entry_plug->box_z << "\n"; |
320 |
< |
|
320 |
> |
|
321 |
|
for( i=0; i<nAtoms; i++ ){ |
322 |
|
|
323 |
|
sprintf( tempBuffer, |
357 |
|
|
358 |
|
#else // is_mpi |
359 |
|
|
360 |
< |
MPI_Status istatus[MPI_STATUS_SIZE]; |
361 |
< |
|
360 |
> |
MPI::Status istatus; |
361 |
> |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
362 |
> |
|
363 |
|
// write out header and node 0's coordinates |
364 |
|
|
365 |
|
if( worldRank == 0 ){ |
369 |
|
<< entry_plug->box_y << "\t" |
370 |
|
<< entry_plug->box_z << "\n"; |
371 |
|
|
372 |
< |
for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) { |
372 |
> |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
373 |
|
// Get the Node number which has this molecule: |
374 |
|
|
375 |
|
which_node = AtomToProcMap[i]; |
376 |
|
|
377 |
< |
if (which_node == mpiPlug->myNode) { |
378 |
< |
|
379 |
< |
sprintf( tempBuffer, |
380 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
381 |
< |
atoms[i]->getType(), |
382 |
< |
atoms[i]->getX(), |
343 |
< |
atoms[i]->getY(), |
344 |
< |
atoms[i]->getZ(), |
345 |
< |
atoms[i]->get_vx(), |
346 |
< |
atoms[i]->get_vy(), |
347 |
< |
atoms[i]->get_vz()); |
348 |
< |
strcpy( writeLine, tempBuffer ); |
349 |
< |
|
350 |
< |
if( atoms[i]->isDirectional() ){ |
351 |
< |
|
352 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
353 |
< |
dAtom->getQ( q ); |
354 |
< |
|
355 |
< |
sprintf( tempBuffer, |
356 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
357 |
< |
q[0], |
358 |
< |
q[1], |
359 |
< |
q[2], |
360 |
< |
q[3], |
361 |
< |
dAtom->getJx(), |
362 |
< |
dAtom->getJy(), |
363 |
< |
dAtom->getJz()); |
364 |
< |
strcat( writeLine, tempBuffer ); |
377 |
> |
if (which_node == mpiSim->getMyNode()) { |
378 |
> |
|
379 |
> |
which_atom = i; |
380 |
> |
local_index=-1; |
381 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
382 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
383 |
|
} |
384 |
< |
else |
385 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
386 |
< |
|
384 |
> |
if (local_index != -1) { |
385 |
> |
sprintf( tempBuffer, |
386 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
387 |
> |
atoms[local_index]->getType(), |
388 |
> |
atoms[local_index]->getX(), |
389 |
> |
atoms[local_index]->getY(), |
390 |
> |
atoms[local_index]->getZ(), |
391 |
> |
atoms[local_index]->get_vx(), |
392 |
> |
atoms[local_index]->get_vy(), |
393 |
> |
atoms[local_index]->get_vz()); |
394 |
> |
strcpy( writeLine, tempBuffer ); |
395 |
> |
|
396 |
> |
if( atoms[local_index]->isDirectional() ){ |
397 |
> |
|
398 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
399 |
> |
dAtom->getQ( q ); |
400 |
> |
|
401 |
> |
sprintf( tempBuffer, |
402 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
403 |
> |
q[0], |
404 |
> |
q[1], |
405 |
> |
q[2], |
406 |
> |
q[3], |
407 |
> |
dAtom->getJx(), |
408 |
> |
dAtom->getJy(), |
409 |
> |
dAtom->getJz()); |
410 |
> |
strcat( writeLine, tempBuffer ); |
411 |
> |
} |
412 |
> |
else |
413 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
414 |
> |
} |
415 |
> |
else { |
416 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
417 |
> |
} |
418 |
> |
|
419 |
|
} else { |
420 |
|
|
421 |
< |
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG); |
422 |
< |
MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
423 |
< |
TAKE_THIS_TAG, istatus); |
421 |
> |
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT); |
422 |
> |
MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
423 |
> |
TAKE_THIS_TAG_CHAR, istatus); |
424 |
|
} |
425 |
|
|
426 |
|
finalOut << writeLine; |
427 |
|
} |
428 |
|
|
429 |
|
// kill everyone off: |
430 |
< |
for (j = 0; j < mpiPlug->numberProcessors; j++) { |
431 |
< |
MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG); |
430 |
> |
game_over = -1; |
431 |
> |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
432 |
> |
MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG_INT); |
433 |
|
} |
434 |
|
|
435 |
|
} else { |
436 |
|
|
437 |
|
done = 0; |
438 |
|
while (!done) { |
439 |
< |
MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0, |
440 |
< |
TAKE_THIS_TAG, istatus); |
439 |
> |
MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, |
440 |
> |
TAKE_THIS_TAG_INT, istatus); |
441 |
|
|
442 |
< |
if (which_atom == GAME_OVER) { |
442 |
> |
if (which_atom == -1) { |
443 |
|
done=1; |
444 |
|
continue; |
445 |
|
} else { |
446 |
|
|
447 |
< |
//format the line |
448 |
< |
sprintf( tempBuffer, |
449 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
450 |
< |
atoms[which_atom]->getType(), |
451 |
< |
atoms[which_atom]->getX(), |
452 |
< |
atoms[which_atom]->getY(), |
453 |
< |
atoms[which_atom]->getZ(), |
454 |
< |
atoms[which_atom]->get_vx(), |
455 |
< |
atoms[which_atom]->get_vy(), |
456 |
< |
atoms[which_atom]->get_vz()); // check here. |
457 |
< |
strcpy( writeLine, tempBuffer ); |
447 |
> |
local_index=-1; |
448 |
> |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
449 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
450 |
> |
} |
451 |
> |
if (local_index != -1) { |
452 |
> |
|
453 |
> |
//format the line |
454 |
> |
sprintf( tempBuffer, |
455 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
456 |
> |
atoms[local_index]->getType(), |
457 |
> |
atoms[local_index]->getX(), |
458 |
> |
atoms[local_index]->getY(), |
459 |
> |
atoms[local_index]->getZ(), |
460 |
> |
atoms[local_index]->get_vx(), |
461 |
> |
atoms[local_index]->get_vy(), |
462 |
> |
atoms[local_index]->get_vz()); // check here. |
463 |
> |
strcpy( writeLine, tempBuffer ); |
464 |
|
|
465 |
< |
if( atoms[which_atom]->isDirectional() ){ |
465 |
> |
if( atoms[local_index]->isDirectional() ){ |
466 |
> |
|
467 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
468 |
> |
dAtom->getQ( q ); |
469 |
|
|
470 |
< |
dAtom = (DirectionalAtom *)atoms[which_atom]; |
471 |
< |
dAtom->getQ( q ); |
472 |
< |
|
473 |
< |
sprintf( tempBuffer, |
474 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
475 |
< |
q[0], |
476 |
< |
q[1], |
477 |
< |
q[2], |
478 |
< |
q[3], |
479 |
< |
dAtom->getJx(), |
480 |
< |
dAtom->getJy(), |
481 |
< |
dAtom->getJz()); |
482 |
< |
strcat( writeLine, tempBuffer ); |
483 |
< |
} |
484 |
< |
else |
485 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
486 |
< |
|
487 |
< |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
488 |
< |
TAKE_THIS_TAG); |
470 |
> |
sprintf( tempBuffer, |
471 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
472 |
> |
q[0], |
473 |
> |
q[1], |
474 |
> |
q[2], |
475 |
> |
q[3], |
476 |
> |
dAtom->getJx(), |
477 |
> |
dAtom->getJy(), |
478 |
> |
dAtom->getJz()); |
479 |
> |
strcat( writeLine, tempBuffer ); |
480 |
> |
} |
481 |
> |
else |
482 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
483 |
> |
|
484 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
485 |
> |
TAKE_THIS_TAG_CHAR); |
486 |
> |
} else { |
487 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
488 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
489 |
> |
TAKE_THIS_TAG_CHAR); |
490 |
> |
} |
491 |
|
} |
492 |
|
} |
493 |
< |
} |
493 |
> |
} |
494 |
|
finalOut.flush(); |
495 |
|
sprintf( checkPointMsg, |
496 |
|
"Sucessfully took a dump.\n"); |