--- branches/development/src/brains/SimInfo.cpp 2011/07/26 15:49:24 1597 +++ branches/development/src/brains/SimInfo.cpp 2011/11/22 20:38:56 1665 @@ -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). */ /** @@ -60,6 +61,9 @@ #include "io/ForceFieldOptions.hpp" #include "UseTheForce/ForceField.hpp" #include "nonbonded/SwitchingFunction.hpp" +#ifdef IS_MPI +#include +#endif using namespace std; namespace OpenMD { @@ -819,7 +823,6 @@ namespace OpenMD { for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { GlobalAtomIndices[atom->getLocalIndex()] = atom->getGlobalIndex(); - cerr << "LI = " << atom->getLocalIndex() << "GAI = " << GlobalAtomIndices[atom->getLocalIndex()] << "\n"; } } return GlobalAtomIndices; @@ -841,7 +844,6 @@ namespace OpenMD { for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { GlobalGroupIndices.push_back(cg->getGlobalIndex()); - cerr << "LI, GGI = " << GlobalGroupIndices.size() << " " << cg->getGlobalIndex() << "\n"; } } return GlobalGroupIndices;