299 |
|
for(k = 0; k < outFile.size(); k++) |
300 |
|
*outFile[k] << writeLine; |
301 |
|
} |
302 |
< |
|
303 |
< |
} |
302 |
> |
|
303 |
> |
} |
304 |
|
|
305 |
|
#else // is_mpi |
306 |
|
|
333 |
|
for (i = 0; i < nProc; i++) |
334 |
|
potatoes[i] = 0; |
335 |
|
|
336 |
< |
for(k = 0; k < outFile.size(); k++){ |
337 |
< |
*outFile[k] << nTotObjects << "\n"; |
338 |
< |
|
339 |
< |
*outFile[k] << currentTime << ";\t" |
340 |
< |
<< entry_plug->Hmat[0][0] << "\t" |
341 |
< |
<< entry_plug->Hmat[1][0] << "\t" |
342 |
< |
<< entry_plug->Hmat[2][0] << ";\t" |
343 |
< |
|
344 |
< |
<< entry_plug->Hmat[0][1] << "\t" |
345 |
< |
<< entry_plug->Hmat[1][1] << "\t" |
346 |
< |
<< entry_plug->Hmat[2][1] << ";\t" |
347 |
< |
|
348 |
< |
<< entry_plug->Hmat[0][2] << "\t" |
349 |
< |
<< entry_plug->Hmat[1][2] << "\t" |
350 |
< |
<< entry_plug->Hmat[2][2] << ";"; |
351 |
< |
|
352 |
< |
*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
353 |
< |
} |
354 |
< |
|
336 |
> |
for(k = 0; k < outFile.size(); k++){ |
337 |
> |
*outFile[k] << nTotObjects << "\n"; |
338 |
> |
|
339 |
> |
*outFile[k] << currentTime << ";\t" |
340 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
341 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
342 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
343 |
> |
|
344 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
345 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
346 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
347 |
> |
|
348 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
349 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
350 |
> |
<< entry_plug->Hmat[2][2] << ";"; |
351 |
> |
|
352 |
> |
*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() |
353 |
> |
<< endl; |
354 |
> |
} |
355 |
> |
|
356 |
|
currentIndex = 0; |
357 |
< |
|
357 |
> |
|
358 |
|
for (i = 0 ; i < mpiSim->getNMolGlobal(); i++ ) { |
359 |
|
|
360 |
|
// Get the Node number which has this atom; |
368 |
|
// so wrap this processor potato back to 0: |
369 |
|
|
370 |
|
potatoes[which_node] = 0; |
371 |
< |
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
371 |
> |
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, |
372 |
> |
MPI_COMM_WORLD); |
373 |
|
|
374 |
|
} |
375 |
|
|
451 |
|
|
452 |
|
}// end for(int l =0) |
453 |
|
potatoes[which_node] = myPotato; |
454 |
< |
|
454 |
> |
|
455 |
|
} |
456 |
|
else { |
457 |
< |
|
457 |
> |
|
458 |
|
haveError = 0; |
459 |
|
|
460 |
|
local_index = indexArray[currentIndex].first; |
461 |
+ |
|
462 |
+ |
integrableObjects = (entry_plug->molecules[local_index]).getIntegrableObjects(); |
463 |
|
|
460 |
– |
integrableObjects = (entry_plug->molecules[local_index]).getIntegrableObjects(); |
461 |
– |
|
464 |
|
for(iter= integrableObjects.begin(); iter != integrableObjects.end(); ++iter){ |
465 |
|
sd = *iter; |
466 |
|
atomTypeString = sd->getType(); |
589 |
|
nCurObj = integrableObjects.size(); |
590 |
|
|
591 |
|
MPI_Send(&nCurObj, 1, MPI_INT, 0, |
592 |
< |
myPotato, MPI_COMM_WORLD); |
592 |
> |
myPotato, MPI_COMM_WORLD); |
593 |
|
myPotato++; |
594 |
|
|
595 |
|
for( iter = integrableObjects.begin(); iter != integrableObjects.end(); iter++){ |
672 |
|
} |
673 |
|
|
674 |
|
sprintf( checkPointMsg, |
675 |
< |
"Sucessfully took a dump.\n"); |
675 |
> |
"Successfully took a dump.\n"); |
676 |
|
MPIcheckPoint(); |
677 |
|
|
678 |
< |
} |
677 |
< |
|
678 |
< |
|
678 |
> |
} |
679 |
|
|
680 |
|
#endif // is_mpi |
681 |
|
} |