65 |
|
char tempBuffer[BUFFERSIZE]; |
66 |
|
char writeLine[BUFFERSIZE]; |
67 |
|
|
68 |
< |
int i, j, which_node, done, game_over, which_atom; |
68 |
> |
int i, j, which_node, done, game_over, which_atom, local_index; |
69 |
|
double q[4]; |
70 |
|
DirectionalAtom* dAtom; |
71 |
|
int nAtoms = entry_plug->n_atoms; |
134 |
|
<< entry_plug->box_z << "\n"; |
135 |
|
|
136 |
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
137 |
< |
// Get the Node number which has this molecule: |
137 |
> |
// Get the Node number which has this atom; |
138 |
|
|
139 |
|
which_node = AtomToProcMap[i]; |
140 |
|
|
191 |
|
done = 0; |
192 |
|
while (!done) { |
193 |
|
MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, |
194 |
< |
TAKE_THIS_TAG, istatus); |
195 |
< |
|
194 |
> |
TAKE_THIS_TAG, istatus); |
195 |
> |
|
196 |
|
if (which_atom == -1) { |
197 |
|
done=1; |
198 |
|
continue; |
199 |
|
} else { |
200 |
< |
|
201 |
< |
//format the line |
202 |
< |
sprintf( tempBuffer, |
203 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
204 |
< |
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 ); |
200 |
> |
local_index=-1; |
201 |
> |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
202 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
203 |
> |
} |
204 |
> |
if (local_index != -1) { |
205 |
> |
//format the line |
206 |
> |
sprintf( tempBuffer, |
207 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
208 |
> |
atoms[local_index]->getType(), |
209 |
> |
atoms[local_index]->getX(), |
210 |
> |
atoms[local_index]->getY(), |
211 |
> |
atoms[local_index]->getZ(), |
212 |
> |
atoms[local_index]->get_vx(), |
213 |
> |
atoms[local_index]->get_vy(), |
214 |
> |
atoms[local_index]->get_vz()); // check here. |
215 |
> |
strcpy( writeLine, tempBuffer ); |
216 |
|
|
217 |
< |
if( atoms[which_atom]->isDirectional() ){ |
218 |
< |
|
219 |
< |
dAtom = (DirectionalAtom *)atoms[which_atom]; |
220 |
< |
dAtom->getQ( q ); |
221 |
< |
|
222 |
< |
sprintf( tempBuffer, |
223 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
224 |
< |
q[0], |
225 |
< |
q[1], |
226 |
< |
q[2], |
227 |
< |
q[3], |
228 |
< |
dAtom->getJx(), |
229 |
< |
dAtom->getJy(), |
230 |
< |
dAtom->getJz()); |
231 |
< |
strcat( writeLine, tempBuffer ); |
232 |
< |
} |
233 |
< |
else |
234 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
235 |
< |
|
236 |
< |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
237 |
< |
TAKE_THIS_TAG); |
217 |
> |
if( atoms[local_index]->isDirectional() ){ |
218 |
> |
|
219 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
220 |
> |
dAtom->getQ( q ); |
221 |
> |
|
222 |
> |
sprintf( tempBuffer, |
223 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
224 |
> |
q[0], |
225 |
> |
q[1], |
226 |
> |
q[2], |
227 |
> |
q[3], |
228 |
> |
dAtom->getJx(), |
229 |
> |
dAtom->getJy(), |
230 |
> |
dAtom->getJz()); |
231 |
> |
strcat( writeLine, tempBuffer ); |
232 |
> |
} |
233 |
> |
else |
234 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
235 |
> |
|
236 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
237 |
> |
TAKE_THIS_TAG); |
238 |
> |
} else { |
239 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
240 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
241 |
> |
TAKE_THIS_TAG); |
242 |
> |
} |
243 |
|
} |
244 |
|
} |
245 |
|
} |
263 |
|
DirectionalAtom* dAtom; |
264 |
|
int nAtoms = entry_plug->n_atoms; |
265 |
|
Atom** atoms = entry_plug->atoms; |
266 |
< |
int i, j, which_node, done, game_over, which_atom; |
266 |
> |
int i, j, which_node, done, game_over, which_atom, local_index; |
267 |
|
|
268 |
|
|
269 |
|
#ifdef IS_MPI |
416 |
|
continue; |
417 |
|
} else { |
418 |
|
|
419 |
< |
//format the line |
420 |
< |
sprintf( tempBuffer, |
421 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
422 |
< |
atoms[which_atom]->getType(), |
423 |
< |
atoms[which_atom]->getX(), |
424 |
< |
atoms[which_atom]->getY(), |
425 |
< |
atoms[which_atom]->getZ(), |
426 |
< |
atoms[which_atom]->get_vx(), |
427 |
< |
atoms[which_atom]->get_vy(), |
428 |
< |
atoms[which_atom]->get_vz()); // check here. |
429 |
< |
strcpy( writeLine, tempBuffer ); |
419 |
> |
local_index=-1; |
420 |
> |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
421 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
422 |
> |
} |
423 |
> |
if (local_index != -1) { |
424 |
> |
|
425 |
> |
//format the line |
426 |
> |
sprintf( tempBuffer, |
427 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
428 |
> |
atoms[local_index]->getType(), |
429 |
> |
atoms[local_index]->getX(), |
430 |
> |
atoms[local_index]->getY(), |
431 |
> |
atoms[local_index]->getZ(), |
432 |
> |
atoms[local_index]->get_vx(), |
433 |
> |
atoms[local_index]->get_vy(), |
434 |
> |
atoms[local_index]->get_vz()); // check here. |
435 |
> |
strcpy( writeLine, tempBuffer ); |
436 |
|
|
437 |
< |
if( atoms[which_atom]->isDirectional() ){ |
437 |
> |
if( atoms[local_index]->isDirectional() ){ |
438 |
> |
|
439 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
440 |
> |
dAtom->getQ( q ); |
441 |
|
|
442 |
< |
dAtom = (DirectionalAtom *)atoms[which_atom]; |
443 |
< |
dAtom->getQ( q ); |
444 |
< |
|
445 |
< |
sprintf( tempBuffer, |
446 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
447 |
< |
q[0], |
448 |
< |
q[1], |
449 |
< |
q[2], |
450 |
< |
q[3], |
451 |
< |
dAtom->getJx(), |
452 |
< |
dAtom->getJy(), |
453 |
< |
dAtom->getJz()); |
454 |
< |
strcat( writeLine, tempBuffer ); |
455 |
< |
} |
456 |
< |
else |
457 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
458 |
< |
|
459 |
< |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
460 |
< |
TAKE_THIS_TAG); |
442 |
> |
sprintf( tempBuffer, |
443 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
444 |
> |
q[0], |
445 |
> |
q[1], |
446 |
> |
q[2], |
447 |
> |
q[3], |
448 |
> |
dAtom->getJx(), |
449 |
> |
dAtom->getJy(), |
450 |
> |
dAtom->getJz()); |
451 |
> |
strcat( writeLine, tempBuffer ); |
452 |
> |
} |
453 |
> |
else |
454 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
455 |
> |
|
456 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
457 |
> |
TAKE_THIS_TAG); |
458 |
> |
} else { |
459 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
460 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
461 |
> |
TAKE_THIS_TAG); |
462 |
> |
} |
463 |
|
} |
464 |
|
} |
465 |
< |
} |
465 |
> |
} |
466 |
|
finalOut.flush(); |
467 |
|
sprintf( checkPointMsg, |
468 |
|
"Sucessfully took a dump.\n"); |