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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1688 by gezelter, Wed Mar 14 17:56:01 2012 UTC

# Line 951 | Line 951 | namespace OpenMD {
951      }
952  
953   #else
954 +    
955  
956 +    // cerr << "atoms = " << atom1 << " " << atom2 << "\n";
957 +    // cerr << "pos1 = " << snap_->atomData.position[atom1] << "\n";
958 +    // cerr << "pos2 = " << snap_->atomData.position[atom2] << "\n";
959 +
960      idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]);
961      //idat.atypes = make_pair( ff_->getAtomType(idents[atom1]),
962      //                         ff_->getAtomType(idents[atom2]) );
# Line 1001 | Line 1006 | namespace OpenMD {
1006    
1007    void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) {    
1008   #ifdef IS_MPI
1009 <    pot_row[atom1] += 0.5 *  *(idat.pot);
1010 <    pot_col[atom2] += 0.5 *  *(idat.pot);
1009 >    pot_row[atom1] += RealType(0.5) *  *(idat.pot);
1010 >    pot_col[atom2] += RealType(0.5) *  *(idat.pot);
1011  
1012      atomRowData.force[atom1] += *(idat.f1);
1013      atomColData.force[atom2] -= *(idat.f1);

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