--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2014/02/26 14:14:50 1969 @@ -35,18 +35,17 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ - -#include "restraints/ThermoIntegrationForceManager.hpp" - #ifdef IS_MPI #include #endif +#include "restraints/ThermoIntegrationForceManager.hpp" + namespace OpenMD { ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): @@ -151,10 +150,10 @@ namespace OpenMD { #ifdef IS_MPI RealType restPot; - MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1, - MPI::REALTYPE, MPI::SUM); - MPI::COMM_WORLD.Allreduce(&vHarm_local, &vHarm_, 1, - MPI::REALTYPE, MPI::SUM); + MPI_Allreduce(&restPot_local, &restPot, 1, + MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(&vHarm_local, &vHarm_, 1, + MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); lrPot_ += restPot; #else lrPot_ += restPot_local;