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root/group/trunk/OOPSE/libmdtools/EAM_FF.cpp
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Comparing trunk/OOPSE/libmdtools/EAM_FF.cpp (file contents):
Revision 941 by gezelter, Tue Jan 13 23:01:43 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 267 | Line 267 | void EAM_FF::calcRcut( void ){
267  
268   void EAM_FF::calcRcut( void ){
269    
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);
# Line 407 | Line 407 | void EAM_FF::readParams( void ){
407      MPIcheckPoint();
408  
409      headAtomType = new LinkedAtomType;
410 <    recieveFrcStruct( &info, mpiAtomStructType );
410 >    receiveFrcStruct( &info, mpiAtomStructType );
411  
412      while( !info.last ){
413        
# Line 433 | Line 433 | void EAM_FF::readParams( void ){
433        
434        MPIcheckPoint();
435  
436 <      recieveFrcStruct( &info, mpiAtomStructType );
436 >      receiveFrcStruct( &info, mpiAtomStructType );
437  
438  
439      }
# Line 548 | Line 548 | void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
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  

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