--- trunk/OOPSE/libmdtools/DUFF.cpp 2003/08/20 19:11:51 704 +++ trunk/OOPSE/libmdtools/DUFF.cpp 2003/08/27 16:16:01 727 @@ -476,7 +476,7 @@ DUFF::DUFF(){ // Init the atomStruct mpi type atomStruct atomProto; // mpiPrototype - int atomBC[3] = {15,6,4}; // block counts + int atomBC[3] = {15,11,4}; // block counts MPI_Aint atomDspls[3]; // displacements MPI_Datatype atomMbrTypes[3]; // member mpi types @@ -786,8 +786,7 @@ void DUFF::readParams( void ){ int isLJ = 1; int isEAM =0; double GB_dummy = 0.0; - - + currentAtomType = headAtomType->next;; while( currentAtomType != NULL ){ @@ -1310,8 +1309,7 @@ void DUFF::initializeBends( int nBends, Bend** bendArr } gBend = new GhostBend( *the_atoms[a], - *the_atoms[b], - *the_atoms[c] ); + *the_atoms[b]); gBend->setConstants( currentBendType->k1, currentBendType->k2,