162 |
|
// generate the force file name |
163 |
|
|
164 |
|
strcpy( fileName, "LJFF.frc" ); |
165 |
< |
fprintf( stderr,"Trying to open %s\n", fileName ); |
165 |
> |
// fprintf( stderr,"Trying to open %s\n", fileName ); |
166 |
|
|
167 |
|
// attempt to open the file in the current directory first. |
168 |
|
|
331 |
|
MPIcheckPoint(); |
332 |
|
|
333 |
|
headAtomType = new LinkedAtomType; |
334 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
334 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
335 |
|
|
336 |
|
while( !info.last ){ |
337 |
|
|
341 |
|
|
342 |
|
MPIcheckPoint(); |
343 |
|
|
344 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
344 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
345 |
|
} |
346 |
|
} |
347 |
|
#endif // is_mpi |
418 |
|
} |
419 |
|
|
420 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
421 |
– |
the_atoms[i]->setEpslon( currentAtomType->epslon ); |
422 |
– |
the_atoms[i]->setSigma( currentAtomType->sigma ); |
421 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
424 |
– |
the_atoms[i]->setLJ(); |
422 |
|
|
423 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
424 |
|
} |