--- branches/development/src/parallel/ForceMatrixDecomposition.cpp 2011/08/30 15:45:35 1616 +++ branches/development/src/parallel/ForceMatrixDecomposition.cpp 2012/01/06 19:03:05 1668 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "parallel/ForceMatrixDecomposition.hpp" #include "math/SquareMatrix3.hpp" @@ -1000,8 +1001,8 @@ namespace OpenMD { void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) { #ifdef IS_MPI - pot_row[atom1] += 0.5 * *(idat.pot); - pot_col[atom2] += 0.5 * *(idat.pot); + pot_row[atom1] += RealType(0.5) * *(idat.pot); + pot_col[atom2] += RealType(0.5) * *(idat.pot); atomRowData.force[atom1] += *(idat.f1); atomColData.force[atom2] -= *(idat.f1);