# | Line 236 | Line 236 | void mpiSimulation::divideLabor( ){ | |
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236 | ||
237 | // Spray out this nonsense to all other processors: | |
238 | ||
239 | + | //std::cerr << "node 0 mol2proc = \n"; |
240 | + | //for (i = 0; i < parallelData->nMolGlobal; i++) |
241 | + | // std::cerr << i << "\t" << MolToProcMap[i] << "\n"; |
242 | + | |
243 | MPI_Bcast(MolToProcMap, parallelData->nMolGlobal, | |
244 | MPI_INT, 0, MPI_COMM_WORLD); | |
245 | ||
# | Line 394 | Line 398 | void mpiSimulation::mpiRefresh( void ){ | |
398 | void mpiSimulation::mpiRefresh( void ){ | |
399 | ||
400 | int isError, i; | |
401 | < | int *globalAtomIndex = new int[parallelData->nAtomsLocal]; |
402 | < | |
399 | < | // Fortran indexing needs to be increased by 1 in order to get the 2 languages to |
400 | < | // not barf |
401 | > | int *localToGlobalAtomIndex = new int[parallelData->nAtomsLocal]; |
402 | > | int *localToGlobalGroupIndex = new int[parallelData->nGroupsLocal]; |
403 | ||
404 | < | for(i=0; i<parallelData->nAtomsLocal; i++) globalAtomIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1; |
404 | > | // Fortran indexing needs to be increased by 1 in order to get the 2 |
405 | > | // languages to not barf |
406 | > | |
407 | > | for(i = 0; i < parallelData->nAtomsLocal; i++) |
408 | > | localToGlobalAtomIndex[i] = globalAtomIndex[i] + 1; |
409 | > | |
410 | > | for(i = 0; i < parallelData->nGroupsLocal; i++) |
411 | > | localToGlobalGroupIndex[i] = globalGroupIndex[i] + 1; |
412 | ||
413 | isError = 0; | |
414 | < | setFsimParallel( parallelData, &(entryPlug->n_atoms), globalAtomIndex, &isError ); |
414 | > | |
415 | > | setFsimParallel( parallelData, |
416 | > | &(parallelData->nAtomsLocal), localToGlobalAtomIndex, |
417 | > | &(parallelData->nGroupsLocal), localToGlobalGroupIndex, |
418 | > | &isError ); |
419 | > | |
420 | if( isError ){ | |
421 | ||
422 | sprintf( painCave.errMsg, | |
# | Line 411 | Line 425 | void mpiSimulation::mpiRefresh( void ){ | |
425 | simError(); | |
426 | } | |
427 | ||
428 | < | delete[] globalAtomIndex; |
428 | > | delete[] localToGlobalGroupIndex; |
429 | > | delete[] localToGlobalAtomIndex; |
430 | ||
431 | ||
432 | sprintf( checkPointMsg, |
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