--- trunk/src/utils/simError.c	2005/01/12 22:41:40	246
+++ trunk/src/utils/simError.cpp	2012/09/10 18:38:44	1796
@@ -1,4 +1,4 @@
- /*
+/*
  * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,56 +28,65 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [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).          
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
 #include <stdlib.h>
 #include <stdio.h>
 #include <string.h>
 #include "config.h"
-
 #ifdef  IS_MPI
 #include <mpi.h>
+#endif
 
 int nChecks;
-#endif // IS_MPI
 
 #include "utils/simError.h"
 
 errorStruct painCave;
 
-#ifdef IS_MPI
-
 char checkPointMsg[MAX_SIM_ERROR_MSG_LENGTH];
 int worldRank;
 
-#endif
-
-
 void initSimError( void ){
   painCave.errMsg[0] = '\0';
   painCave.isFatal = 0;
-  painCave.severity = OOPSE_ERROR;
-#ifdef IS_MPI
+  painCave.severity = OPENMD_ERROR;
   painCave.isEventLoop = 0;
   nChecks = 0;
-  MPI_Comm_rank( MPI_COMM_WORLD, &worldRank );
+#ifdef IS_MPI
+  worldRank = MPI::COMM_WORLD.Get_rank();
+#else
+  worldRank = 0;
 #endif
 }
 
 int simError( void ) {
   
   int myError = 1;
-  int isError;
   char errorMsg[MAX_SIM_ERROR_MSG_LENGTH];
+
+#ifdef IS_MPI
+  int isError;
   char nodeMsg[MAX_SIM_ERROR_MSG_LENGTH];
+#endif
   
-  strcpy(errorMsg, "OOPSE ");
+  strcpy(errorMsg, "OpenMD ");
   switch( painCave.severity ) {
-  case OOPSE_WARNING:
-    strcat(errorMsg, "WARNING");
+  case OPENMD_WARNING:
+    strcat(errorMsg, "warning");
     break;
-  case OOPSE_INFO:
-    strcat(errorMsg, "INFO");
+  case OPENMD_INFO:
+    strcat(errorMsg, "info");
     break;
   default:
     if( painCave.isFatal ) {
@@ -96,59 +96,71 @@ int simError( void ) {
   }
   
 #ifdef IS_MPI
-  if ( painCave.isEventLoop ) {
-    sprintf( nodeMsg, " (reported by MPI node %d)", worldRank);
-    strncat(errorMsg, nodeMsg, strlen(nodeMsg));
-  }
+  if (worldRank == 0) {
+    if ( painCave.isEventLoop ) {
+      sprintf( nodeMsg, " (reported by MPI node %d)", worldRank);
+      strncat(errorMsg, nodeMsg, strlen(nodeMsg));
+    }
 #endif
-
-  strcat(errorMsg, ":\n\t");
-
-  strncat(errorMsg, painCave.errMsg, strlen(painCave.errMsg));
-
-  strcat(errorMsg, "\n");
-  fprintf(stderr, errorMsg);
-
+    
+    strcat(errorMsg, ":\n\t");
+    
+    strncat(errorMsg, painCave.errMsg, strlen(painCave.errMsg));
+    
+    strcat(errorMsg, "\n");
+    fprintf(stderr, "%s", errorMsg);
+    
 #ifdef IS_MPI
-  if (painCave.isEventLoop) 
-    return 1;
+    if (painCave.isEventLoop) 
+      return 1;
+  }
 #endif   
 
   if (painCave.isFatal) {
 #ifdef IS_MPI    
-    MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
-    MPI_Finalize();
+    MPI::COMM_WORLD.Allreduce(&myError, &isError, 1, MPI::INT, MPI::LOR);
+    MPI::Finalize();
 #endif
     exit(0);
-  } 
-
+  }  
   return 1;  
 }
- 
-  
-#ifdef IS_MPI
 
-void MPIcheckPoint( void ){
+
+void errorCheckPoint( void ){
   
   int myError = 0;
-  int isError;
-
-  MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
-  if( isError ){
-    MPI_Finalize();
+  int isError = 0;
+  
+#ifdef IS_MPI
+  MPI::COMM_WORLD.Allreduce(&myError, &isError, 1, MPI::INT, MPI::LOR);
+#else
+  isError = myError;
+#endif
+  
+  if( isError ){    
+#ifdef IS_MPI
+    MPI::Finalize();
+#endif    
     exit(0);
   }
-
+  
 #ifdef CHECKPOINT_VERBOSE  
   nChecks++;
+
+#ifdef IS_MPI
   if( worldRank == 0 ){
+#endif
+
     fprintf(stderr,
 	    "Checkpoint #%d reached: %s\n",
 	    nChecks,
 	    checkPointMsg );
+#ifdef IS_MPI
   }
-#endif // CHECKPOINT_VERBOSE  
+#endif
 
+#endif 
 }
 
-#endif // IS_MPI
+