| 168 |
|
|
| 169 |
|
headAtomType = NULL; |
| 170 |
|
currentAtomType = NULL; |
| 171 |
+ |
|
| 172 |
+ |
// Set eamRcut to 0.0 |
| 173 |
+ |
eamRcut = 0.0; |
| 174 |
|
|
| 175 |
|
// do the funtion wrapping |
| 176 |
|
wrapMeFF( this ); |
| 269 |
|
|
| 270 |
|
|
| 271 |
|
void EAM_FF::calcRcut( void ){ |
| 272 |
< |
double tempEamRcut; |
| 273 |
< |
|
| 272 |
> |
|
| 273 |
> |
#ifdef IS_MPI |
| 274 |
> |
double tempEamRcut = eamRcut; |
| 275 |
> |
MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, |
| 276 |
> |
MPI_COMM_WORLD); |
| 277 |
> |
#endif //is_mpi |
| 278 |
|
entry_plug->setRcut(eamRcut); |
| 279 |
|
} |
| 280 |
|
|
| 485 |
|
} |
| 486 |
|
|
| 487 |
|
entry_plug->useLJ = 0; |
| 488 |
< |
|
| 488 |
> |
entry_plug->useEAM = 1; |
| 489 |
|
// Walk down again and send out EAM type |
| 490 |
|
currentAtomType = headAtomType->next; |
| 491 |
|
while( currentAtomType != NULL ){ |
| 492 |
|
|
| 493 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 494 |
|
isError = 0; |
| 495 |
< |
cerr << "Calling newEAMtype for type "<<currentAtomType->eam_ident <<"\n"; |
| 495 |
> |
|
| 496 |
|
newEAMtype( &(currentAtomType->lattice_constant), |
| 497 |
|
&(currentAtomType->eam_nrho), |
| 498 |
|
&(currentAtomType->eam_drho), |
| 504 |
|
currentAtomType->eam_Frhovals, |
| 505 |
|
&(currentAtomType->eam_ident), |
| 506 |
|
&isError); |
| 507 |
< |
cerr << "Returned from newEAMtype\n"; |
| 507 |
> |
|
| 508 |
|
if( isError ){ |
| 509 |
|
sprintf( painCave.errMsg, |
| 510 |
|
"Error initializing the \"%s\" atom type in fortran EAM\n", |
| 524 |
|
MPIcheckPoint(); |
| 525 |
|
#endif // is_mpi |
| 526 |
|
|
| 520 |
– |
cerr << "Done sending eamtypes to fortran\n"; |
| 527 |
|
|
| 528 |
+ |
|
| 529 |
|
} |
| 530 |
|
|
| 531 |
|
|
| 532 |
|
void EAM_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
| 533 |
|
|
| 534 |
|
int i; |
| 535 |
< |
|
| 535 |
> |
|
| 536 |
|
// initialize the atoms |
| 537 |
|
|
| 538 |
|
|
| 552 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
| 553 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
| 554 |
|
the_atoms[i]->setEAM(); |
| 555 |
+ |
the_atoms[i]->setEamRcut( currentAtomType->eam_rcut); |
| 556 |
|
|
| 557 |
+ |
if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut; |
| 558 |
+ |
|
| 559 |
|
} |
| 560 |
|
} |
| 561 |
|
|
