--- trunk/src/parallel/ForceDecomposition.cpp	2013/06/16 15:15:42	1879
+++ trunk/src/parallel/ForceDecomposition.cpp	2014/02/28 13:25:13	1971
@@ -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 <mpi.h>
 #endif
 
+#include "parallel/ForceDecomposition.hpp"
+#include "math/Vector3.hpp"
+
 using namespace std;
 namespace OpenMD {
 
@@ -98,7 +100,8 @@ namespace OpenMD {
 
   void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
 
-    sdat.atype = atypesLocal[atom1];
+    //sdat.atype = atypesLocal[atom1];
+    sdat.atid = idents[atom1];
 
     sdat.pot = &embeddingPot;
     sdat.excludedPot = &excludedSelfPot;
@@ -140,7 +143,7 @@ namespace OpenMD {
     }
     
     if (storageLayout_ & DataStorage::dslFlucQForce) {
-      sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]);
+      sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]);
     }
   }
 
@@ -165,7 +168,8 @@ namespace OpenMD {
     }
 
 #ifdef IS_MPI
-    MPI::COMM_WORLD.Allreduce(&dispmax, &dispmax, 1, MPI::REALTYPE, MPI::MAX);
+    MPI_Allreduce(MPI_IN_PLACE, &dispmax, 1, MPI_REALTYPE, MPI_MAX, 
+                  MPI_COMM_WORLD);
 #endif
 
     // a conservative test of list skin crossings