--- branches/development/src/parallel/ForceMatrixDecomposition.cpp 2012/05/24 20:59:54 1723 +++ branches/development/src/parallel/ForceMatrixDecomposition.cpp 2012/06/14 01:58:35 1755 @@ -1116,14 +1116,7 @@ namespace OpenMD { #else - - // cerr << "atoms = " << atom1 << " " << atom2 << "\n"; - // cerr << "pos1 = " << snap_->atomData.position[atom1] << "\n"; - // cerr << "pos2 = " << snap_->atomData.position[atom2] << "\n"; - idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]); - //idat.atypes = make_pair( ff_->getAtomType(idents[atom1]), - // ff_->getAtomType(idents[atom2]) ); if (storageLayout_ & DataStorage::dslAmat) { idat.A1 = &(snap_->atomData.aMat[atom1]); @@ -1183,8 +1176,8 @@ namespace OpenMD { atomColData.force[atom2] -= *(idat.f1); if (storageLayout_ & DataStorage::dslFlucQForce) { - atomRowData.flucQFrc[atom1] += *(idat.dVdFQ1); - atomColData.flucQFrc[atom2] += *(idat.dVdFQ2); + atomRowData.flucQFrc[atom1] -= *(idat.dVdFQ1); + atomColData.flucQFrc[atom2] -= *(idat.dVdFQ2); } if (storageLayout_ & DataStorage::dslElectricField) { @@ -1208,7 +1201,7 @@ namespace OpenMD { } if (storageLayout_ & DataStorage::dslFlucQForce) { - snap_->atomData.flucQFrc[atom1] += *(idat.dVdFQ1); + snap_->atomData.flucQFrc[atom1] -= *(idat.dVdFQ1); snap_->atomData.flucQFrc[atom2] -= *(idat.dVdFQ2); }