--- trunk/src/constraints/ZconstraintForceManager.cpp	2012/09/10 18:38:44	1796
+++ trunk/src/constraints/ZconstraintForceManager.cpp	2014/02/26 14:14:50	1969
@@ -35,20 +35,20 @@
  *                                                                      
  * [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).
  */
  
+#ifdef IS_MPI
+#include <mpi.h>
+#endif
 #include <cmath>
 #include "constraints/ZconstraintForceManager.hpp"
 #include "integrators/Integrator.hpp"
 #include "utils/simError.h"
 #include "utils/PhysicalConstants.hpp"
 #include "utils/StringUtils.hpp"
-#ifdef IS_MPI
-#include <mpi.h>
-#endif
 
 namespace OpenMD {
   ZconstraintForceManager::ZconstraintForceManager(SimInfo* info): ForceManager(info), infiniteTime(1e31) {
@@ -161,8 +161,8 @@ namespace OpenMD {
 #ifndef IS_MPI
     totMassUnconsMols_ = totMassUnconsMols_local;
 #else
-    MPI::COMM_WORLD.Allreduce(&totMassUnconsMols_local, &totMassUnconsMols_, 1,
-                              MPI::REALTYPE, MPI::SUM);
+    MPI_Allreduce(&totMassUnconsMols_local, &totMassUnconsMols_, 1,
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     // creat zconsWriter  
@@ -326,8 +326,8 @@ namespace OpenMD {
 #ifndef IS_MPI
     pzMovingMols = pzMovingMols_local;
 #else
-    MPI::COMM_WORLD.Allreduce(&pzMovingMols_local, &pzMovingMols, 1, 
-                              MPI::REALTYPE, MPI::SUM);
+    MPI_Allreduce(&pzMovingMols_local, &pzMovingMols, 1, 
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     RealType vzMovingMols = pzMovingMols / (totMassMovingZMols_ + totMassUnconsMols_);
@@ -397,8 +397,8 @@ namespace OpenMD {
 
     //calculate total z-constraint force
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(&totalFZ_local, &totalFZ, 1, 
-                              MPI::REALTYPE, MPI::SUM);
+    MPI_Allreduce(&totalFZ_local, &totalFZ, 1, 
+                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #else
     totalFZ = totalFZ_local;
 #endif
@@ -481,8 +481,8 @@ namespace OpenMD {
 #ifndef IS_MPI
     totalFZ = totalFZ_local;
 #else
-    MPI::COMM_WORLD.Allreduce(&totalFZ_local, &totalFZ, 1, MPI::REALTYPE, 
-                              MPI::SUM);
+    MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_REALTYPE, 
+                  MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     //modify the forces of unconstrained molecules
@@ -554,7 +554,7 @@ namespace OpenMD {
 #ifndef IS_MPI
     changed = changed_local; 
 #else
-    MPI::COMM_WORLD.Allreduce(&changed_local, &changed, 1, MPI::INT, MPI::SUM);
+    MPI_Allreduce(&changed_local, &changed, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     return (changed > 0);
@@ -567,8 +567,8 @@ namespace OpenMD {
 #ifndef IS_MPI
     havingFixed = havingFixed_local;
 #else
-    MPI::COMM_WORLD.Allreduce(&havingFixed_local, &havingFixed, 1, 
-                              MPI::INT, MPI::SUM);
+    MPI_Allreduce(&havingFixed_local, &havingFixed, 1, 
+                  MPI_INT, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     return havingFixed > 0;
@@ -584,8 +584,8 @@ namespace OpenMD {
 #ifndef IS_MPI
     havingMoving = havingMoving_local;
 #else
-    MPI::COMM_WORLD.Allreduce(&havingMoving_local, &havingMoving, 1, 
-                              MPI::INT, MPI::SUM);
+    MPI_Allreduce(&havingMoving_local, &havingMoving, 1, 
+                  MPI_INT, MPI_SUM, MPI_COMM_WORLD);
 #endif
 
     return havingMoving > 0;
@@ -600,8 +600,8 @@ namespace OpenMD {
     }
     
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(&totMassMovingZMols_local, &totMassMovingZMols_, 
-                              1, MPI::REALTYPE, MPI::SUM);
+    MPI_Allreduce(&totMassMovingZMols_local, &totMassMovingZMols_, 
+                  1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
 #else
     totMassMovingZMols_ = totMassMovingZMols_local;
 #endif
@@ -648,7 +648,7 @@ namespace OpenMD {
     zTargetPos = com[whichDirection];
 #else
     int whicProc = info_->getMolToProc(index);
-    MPI::COMM_WORLD.Bcast(&zTargetPos, 1, MPI::REALTYPE, whicProc);
+    MPI_Bcast(&zTargetPos, 1, MPI_REALTYPE, whicProc, MPI_COMM_WORLD);
 #endif
     return zTargetPos;
   }