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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 UTC

# Line 40 | Line 40
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43 –
44 – #include "restraints/ThermoIntegrationForceManager.hpp"
45 –
43   #ifdef IS_MPI
44   #include <mpi.h>
45   #endif
46  
47 + #include "restraints/ThermoIntegrationForceManager.hpp"
48 +
49   namespace OpenMD {
50    
51    ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info):
# Line 151 | Line 150 | namespace OpenMD {
150        
151   #ifdef IS_MPI
152      RealType restPot;
153 <    MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1,
154 <                              MPI::REALTYPE, MPI::SUM);
155 <    MPI::COMM_WORLD.Allreduce(&vHarm_local, &vHarm_, 1,
156 <                              MPI::REALTYPE, MPI::SUM);        
153 >    MPI_Allreduce(&restPot_local, &restPot, 1,
154 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
155 >    MPI_Allreduce(&vHarm_local, &vHarm_, 1,
156 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);        
157      lrPot_ += restPot;
158   #else
159      lrPot_ += restPot_local;

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