# | Line 476 | Line 476 | DUFF::DUFF(){ | |
---|---|---|
476 | // Init the atomStruct mpi type | |
477 | ||
478 | atomStruct atomProto; // mpiPrototype | |
479 | < | int atomBC[3] = {15,6,4}; // block counts |
479 | > | int atomBC[3] = {15,11,4}; // block counts |
480 | MPI_Aint atomDspls[3]; // displacements | |
481 | MPI_Datatype atomMbrTypes[3]; // member mpi types | |
482 | ||
# | Line 786 | Line 786 | void DUFF::readParams( void ){ | |
786 | int isLJ = 1; | |
787 | int isEAM =0; | |
788 | double GB_dummy = 0.0; | |
789 | < | |
790 | < | |
789 | > | |
790 | currentAtomType = headAtomType->next;; | |
791 | while( currentAtomType != NULL ){ | |
792 | ||
# | Line 1310 | Line 1309 | void DUFF::initializeBends( int nBends, Bend** bendArr | |
1309 | } | |
1310 | ||
1311 | gBend = new GhostBend( *the_atoms[a], | |
1312 | < | *the_atoms[b], |
1314 | < | *the_atoms[c] ); |
1312 | > | *the_atoms[b]); |
1313 | ||
1314 | gBend->setConstants( currentBendType->k1, | |
1315 | currentBendType->k2, |
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