--- trunk/src/io/DumpWriter.cpp	2013/10/31 15:32:17	1938
+++ trunk/src/io/DumpWriter.cpp	2014/04/29 17:32:31	1993
@@ -64,7 +64,8 @@ namespace OpenMD {
 namespace OpenMD {
 
   DumpWriter::DumpWriter(SimInfo* info) 
-    : info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){
+    : info_(info), filename_(info->getDumpFileName()), 
+      eorFilename_(info->getFinalConfigFileName()){
 
     Globals* simParams = info->getSimParams();
     needCompression_   = simParams->getCompressDumpFile();
@@ -72,8 +73,10 @@ namespace OpenMD {
     needParticlePot_   = simParams->getOutputParticlePotential();
     needFlucQ_         = simParams->getOutputFluctuatingCharges();
     needElectricField_ = simParams->getOutputElectricField();
+    needSitePotential_ = simParams->getOutputSitePotential();
 
-    if (needParticlePot_ || needFlucQ_ || needElectricField_) {
+    if (needParticlePot_ || needFlucQ_ || needElectricField_ || 
+        needSitePotential_) {
       doSiteData_ = true;
     } else {
       doSiteData_ = false;
@@ -121,8 +124,10 @@ namespace OpenMD {
     needParticlePot_   = simParams->getOutputParticlePotential();
     needFlucQ_         = simParams->getOutputFluctuatingCharges();
     needElectricField_ = simParams->getOutputElectricField();
+    needSitePotential_ = simParams->getOutputSitePotential();
 
-    if (needParticlePot_ || needFlucQ_ || needElectricField_) {
+    if (needParticlePot_ || needFlucQ_ || needElectricField_ || 
+        needSitePotential_) {
       doSiteData_ = true;
     } else {
       doSiteData_ = false;
@@ -170,8 +175,10 @@ namespace OpenMD {
     needParticlePot_   = simParams->getOutputParticlePotential();
     needFlucQ_         = simParams->getOutputFluctuatingCharges();
     needElectricField_ = simParams->getOutputElectricField();
+    needSitePotential_ = simParams->getOutputSitePotential();
 
-    if (needParticlePot_ || needFlucQ_ || needElectricField_) {
+    if (needParticlePot_ || needFlucQ_ || needElectricField_ || 
+        needSitePotential_) {
       doSiteData_ = true;
     } else {
       doSiteData_ = false;
@@ -304,7 +311,7 @@ namespace OpenMD {
   void DumpWriter::writeFrame(std::ostream& os) {
 
 #ifdef IS_MPI
-    MPI::Status istatus;
+    MPI_Status istatus;
 #endif
 
     Molecule* mol;
@@ -362,9 +369,13 @@ namespace OpenMD {
 #else
 
     const int masterNode = 0;
-    int worldRank = MPI::COMM_WORLD.Get_rank();
-    int nProc = MPI::COMM_WORLD.Get_size();
+    int worldRank;
+    int nProc;
+
+    MPI_Comm_size( MPI_COMM_WORLD, &nProc);
+    MPI_Comm_rank( MPI_COMM_WORLD, &worldRank);
 
+
     if (worldRank == masterNode) {	
       os << "  <Snapshot>\n";	
       writeFrameProperties(os, 
@@ -387,21 +398,21 @@ namespace OpenMD {
       
       for (int i = 1; i < nProc; ++i) {
         // tell processor i to start sending us data:
-        MPI::COMM_WORLD.Bcast(&i, 1, MPI::INT, masterNode);
+        MPI_Bcast(&i, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
 
         // receive the length of the string buffer that was
         // prepared by processor i:        
         int recvLength;
-        MPI::COMM_WORLD.Recv(&recvLength, 1, MPI::INT, i, MPI::ANY_TAG, 
-                             istatus);
+        MPI_Recv(&recvLength, 1, MPI_INT, i, MPI_ANY_TAG, MPI_COMM_WORLD, 
+                 &istatus);
 
         // create a buffer to receive the data
         char* recvBuffer = new char[recvLength];
         if (recvBuffer == NULL) {
         } else {
           // receive the data:
-          MPI::COMM_WORLD.Recv(recvBuffer, recvLength, MPI::CHAR, i, 
-                               MPI::ANY_TAG, istatus);
+          MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 
+                               MPI_ANY_TAG, MPI_COMM_WORLD, &istatus);
           // send it to the file:
           os << recvBuffer;
           // get rid of the receive buffer:
@@ -413,14 +424,14 @@ namespace OpenMD {
       int myturn = 0;
       for (int i = 1; i < nProc; ++i){
         // wait for the master node to call our number:
-        MPI::COMM_WORLD.Bcast(&myturn, 1, MPI::INT, masterNode);
+        MPI_Bcast(&myturn, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
         if (myturn == worldRank){
           // send the length of our buffer:
-          MPI::COMM_WORLD.Send(&sendBufferLength, 1, MPI::INT, masterNode, 0);
+          MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
 
           // send our buffer:
-          MPI::COMM_WORLD.Send((void *)buffer.c_str(), sendBufferLength, 
-                               MPI::CHAR, masterNode, 0);
+          MPI_Send((void *)buffer.c_str(), sendBufferLength, 
+                   MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
 
         }
       }
@@ -464,21 +475,21 @@ namespace OpenMD {
         for (int i = 1; i < nProc; ++i) {
           
           // tell processor i to start sending us data:
-          MPI::COMM_WORLD.Bcast(&i, 1, MPI::INT, masterNode);
+          MPI_Bcast(&i, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
           
           // receive the length of the string buffer that was
           // prepared by processor i:        
           int recvLength;
-          MPI::COMM_WORLD.Recv(&recvLength, 1, MPI::INT, i, MPI::ANY_TAG, 
-                               istatus);
+          MPI_Recv(&recvLength, 1, MPI_INT, i, MPI_ANY_TAG, MPI_COMM_WORLD, 
+                   &istatus);
           
           // create a buffer to receive the data
           char* recvBuffer = new char[recvLength];
           if (recvBuffer == NULL) {
           } else {
             // receive the data:
-            MPI::COMM_WORLD.Recv(recvBuffer, recvLength, MPI::CHAR, i, 
-                                 MPI::ANY_TAG, istatus);
+            MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 
+                     MPI_ANY_TAG, MPI_COMM_WORLD, &istatus);
             // send it to the file:
             os << recvBuffer;
             // get rid of the receive buffer:
@@ -490,13 +501,13 @@ namespace OpenMD {
         int myturn = 0;
         for (int i = 1; i < nProc; ++i){
           // wait for the master node to call our number:
-          MPI::COMM_WORLD.Bcast(&myturn, 1, MPI::INT, masterNode);
+          MPI_Bcast(&myturn, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
           if (myturn == worldRank){
             // send the length of our buffer:
-            MPI::COMM_WORLD.Send(&sendBufferLength, 1, MPI::INT, masterNode, 0);
+            MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
             // send our buffer:
-            MPI::COMM_WORLD.Send((void *)buffer.c_str(), sendBufferLength, 
-                                 MPI::CHAR, masterNode, 0);
+            MPI_Send((void *)buffer.c_str(), sendBufferLength, 
+                     MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
           }
         }
       }
@@ -707,7 +718,22 @@ namespace OpenMD {
       }
     }
 
-
+    if (needSitePotential_) {
+      if (storageLayout & DataStorage::dslSitePotential) {          
+        type += "s";
+        RealType sPot = sd->getSitePotential();        
+        if (isinf(sPot) || isnan(sPot) ) {      
+          sprintf( painCave.errMsg,
+                   "DumpWriter detected a numerical error writing the"
+                   " site potential for object %s", id.c_str());      
+          painCave.isFatal = 1;
+          simError();
+        }
+        sprintf(tempBuffer, " %13e ", sPot);        
+        line += tempBuffer;
+      }
+    }    
+    
     if (needParticlePot_) {
       if (storageLayout & DataStorage::dslParticlePot) {
         type += "u";
@@ -733,8 +759,9 @@ namespace OpenMD {
   }
 
   void DumpWriter::writeEor() {
-    std::ostream* eorStream;
-    
+
+    std::ostream* eorStream = NULL;
+
 #ifdef IS_MPI
     if (worldRank == 0) {
 #endif // is_mpi
@@ -767,20 +794,15 @@ namespace OpenMD {
 #ifdef IS_MPI
     if (worldRank == 0) {
 #endif // is_mpi
-
       buffers.push_back(dumpFile_->rdbuf());
-
       eorStream = createOStream(eorFilename_);
-
       buffers.push_back(eorStream->rdbuf());
-        
 #ifdef IS_MPI
     }
 #endif // is_mpi    
 
     TeeBuf tbuf(buffers.begin(), buffers.end());
     std::ostream os(&tbuf);
-
     writeFrame(os);
 
 #ifdef IS_MPI
@@ -790,8 +812,7 @@ namespace OpenMD {
       delete eorStream;
 #ifdef IS_MPI
     }
-#endif // is_mpi  
-    
+#endif // is_mpi      
   }
 
   std::ostream* DumpWriter::createOStream(const std::string& filename) {