333 |
|
|
334 |
|
MPIcheckPoint(); |
335 |
|
|
336 |
< |
headAtomType = new LinkedType; |
336 |
> |
headAtomType = new LinkedAtomType; |
337 |
|
recieveFrcStruct( &info, mpiAtomStructType ); |
338 |
|
|
339 |
|
while( !info.last ){ |
397 |
|
currentAtomType = currentAtomType->next; |
398 |
|
} |
399 |
|
|
400 |
+ |
entry_plug->useLJ = 1; |
401 |
+ |
|
402 |
|
#ifdef IS_MPI |
403 |
|
sprintf( checkPointMsg, |
404 |
|
"LJ_FF atom structures successfully sent to fortran\n" ); |
437 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
438 |
|
} |
439 |
|
|
438 |
– |
entry_plug->useLJ = 1; |
440 |
|
|
441 |
+ |
|
442 |
|
#ifdef IS_MPI |
443 |
|
sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" ); |
444 |
|
MPIcheckPoint(); |