--- trunk/src/parallel/ForceMatrixDecomposition.cpp 2013/08/19 13:12:00 1929 +++ trunk/src/parallel/ForceMatrixDecomposition.cpp 2013/08/19 19:20:32 1931 @@ -1175,16 +1175,16 @@ namespace OpenMD { idat.excluded = excludeAtomPair(atom1, atom2); #ifdef IS_MPI - idat.atypes = make_pair( atypesRow[atom1], atypesCol[atom2]); + //idat.atypes = make_pair( atypesRow[atom1], atypesCol[atom2]); idat.atid1 = identsRow[atom1]; idat.atid2 = identsCol[atom2]; - if (regionsRow[atom1] >= 0 && regionsCol[atom2] >= 0) + if (regionsRow[atom1] >= 0 && regionsCol[atom2] >= 0) { idat.sameRegion = (regionsRow[atom1] == regionsCol[atom2]); - - //idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]), - // ff_->getAtomType(identsCol[atom2]) ); - + } else { + idat.sameRegion = false; + } + if (storageLayout_ & DataStorage::dslAmat) { idat.A1 = &(atomRowData.aMat[atom1]); idat.A2 = &(atomColData.aMat[atom2]); @@ -1237,12 +1237,15 @@ namespace OpenMD { #else - idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]); + //idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]); idat.atid1 = idents[atom1]; idat.atid2 = idents[atom2]; - if (regions[atom1] >= 0 && regions[atom2] >= 0) + if (regions[atom1] >= 0 && regions[atom2] >= 0) { idat.sameRegion = (regions[atom1] == regions[atom2]); + } else { + idat.sameRegion = false; + } if (storageLayout_ & DataStorage::dslAmat) { idat.A1 = &(snap_->atomData.aMat[atom1]);