--- trunk/src/parallel/ForceDecomposition.cpp 2013/08/19 13:12:00 1929 +++ trunk/src/parallel/ForceDecomposition.cpp 2013/10/31 15:32:17 1938 @@ -39,12 +39,14 @@ * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ -#include "parallel/ForceDecomposition.hpp" -#include "math/Vector3.hpp" + #ifdef IS_MPI #include #endif +#include "parallel/ForceDecomposition.hpp" +#include "math/Vector3.hpp" + using namespace std; namespace OpenMD { @@ -98,7 +100,7 @@ namespace OpenMD { void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { - sdat.atype = atypesLocal[atom1]; + //sdat.atype = atypesLocal[atom1]; sdat.atid = idents[atom1]; sdat.pot = &embeddingPot;