267 |
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|
268 |
|
void EAM_FF::calcRcut( void ){ |
269 |
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|
270 |
< |
#ifdef IS_MPI |
270 |
> |
#ifdef IS_MPI |
271 |
|
double tempEamRcut = eamRcut; |
272 |
|
MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, |
273 |
|
MPI_COMM_WORLD); |
407 |
|
MPIcheckPoint(); |
408 |
|
|
409 |
|
headAtomType = new LinkedAtomType; |
410 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
410 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
411 |
|
|
412 |
|
while( !info.last ){ |
413 |
|
|
433 |
|
|
434 |
|
MPIcheckPoint(); |
435 |
|
|
436 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
436 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
437 |
|
|
438 |
|
|
439 |
|
} |
548 |
|
|
549 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
550 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
551 |
– |
the_atoms[i]->setEAM(); |
552 |
– |
the_atoms[i]->setEamRcut( currentAtomType->eam_rcut); |
551 |
|
|
552 |
|
if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut; |
553 |
< |
|
553 |
> |
|
554 |
|
} |
555 |
|
} |
556 |
|
|