| 6 | 
  | 
 * redistribute this software in source and binary code form, provided | 
| 7 | 
  | 
 * that the following conditions are met: | 
| 8 | 
  | 
 * | 
| 9 | 
< | 
 * 1. Acknowledgement of the program authors must be made in any | 
| 10 | 
< | 
 *    publication of scientific results based in part on use of the | 
| 11 | 
< | 
 *    program.  An acceptable form of acknowledgement is citation of | 
| 12 | 
< | 
 *    the article in which the program was described (Matthew | 
| 13 | 
< | 
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher | 
| 14 | 
< | 
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented | 
| 15 | 
< | 
 *    Parallel Simulation Engine for Molecular Dynamics," | 
| 16 | 
< | 
 *    J. Comput. Chem. 26, pp. 252-271 (2005)) | 
| 17 | 
< | 
 * | 
| 18 | 
< | 
 * 2. Redistributions of source code must retain the above copyright | 
| 9 | 
> | 
 * 1. Redistributions of source code must retain the above copyright | 
| 10 | 
  | 
 *    notice, this list of conditions and the following disclaimer. | 
| 11 | 
  | 
 * | 
| 12 | 
< | 
 * 3. Redistributions in binary form must reproduce the above copyright | 
| 12 | 
> | 
 * 2. Redistributions in binary form must reproduce the above copyright | 
| 13 | 
  | 
 *    notice, this list of conditions and the following disclaimer in the | 
| 14 | 
  | 
 *    documentation and/or other materials provided with the | 
| 15 | 
  | 
 *    distribution. | 
| 28 | 
  | 
 * arising out of the use of or inability to use software, even if the | 
| 29 | 
  | 
 * University of Notre Dame has been advised of the possibility of | 
| 30 | 
  | 
 * such damages. | 
| 31 | 
+ | 
 * | 
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+ | 
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your | 
| 33 | 
+ | 
 * research, please cite the appropriate papers when you publish your | 
| 34 | 
+ | 
 * work.  Good starting points are: | 
| 35 | 
+ | 
 *                                                                       | 
| 36 | 
+ | 
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).              | 
| 37 | 
+ | 
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).           | 
| 38 | 
+ | 
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).           | 
| 39 | 
+ | 
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 | 
+ | 
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 | 
  | 
 */ | 
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  | 
  | 
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  | 
#include <stdlib.h> | 
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  | 
#include <stdio.h> | 
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  | 
#include <string.h> | 
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  | 
#include "config.h" | 
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– | 
 | 
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  | 
#ifdef  IS_MPI | 
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  | 
#include <mpi.h> | 
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+ | 
#endif | 
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  | 
 | 
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  | 
int nChecks; | 
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– | 
#endif // IS_MPI | 
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  | 
 | 
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#include "utils/simError.h" | 
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  | 
 | 
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errorStruct painCave; | 
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 | 
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– | 
#ifdef IS_MPI | 
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– | 
 | 
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  | 
char checkPointMsg[MAX_SIM_ERROR_MSG_LENGTH]; | 
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  | 
int worldRank; | 
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  | 
 | 
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– | 
#endif | 
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– | 
 | 
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– | 
 | 
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  | 
void initSimError( void ){ | 
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  | 
  painCave.errMsg[0] = '\0'; | 
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  | 
  painCave.isFatal = 0; | 
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< | 
  painCave.severity = OOPSE_ERROR; | 
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< | 
#ifdef IS_MPI | 
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> | 
  painCave.severity = OPENMD_ERROR; | 
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  | 
  painCave.isEventLoop = 0; | 
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  | 
  nChecks = 0; | 
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+ | 
#ifdef IS_MPI | 
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  | 
  MPI_Comm_rank( MPI_COMM_WORLD, &worldRank ); | 
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#else | 
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  worldRank = 0; | 
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  | 
#endif | 
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  | 
} | 
| 72 | 
  | 
 | 
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  | 
int simError( void ) { | 
| 74 | 
  | 
   | 
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  | 
  int myError = 1; | 
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– | 
  int isError; | 
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  | 
  char errorMsg[MAX_SIM_ERROR_MSG_LENGTH]; | 
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+ | 
 | 
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#ifdef IS_MPI | 
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  int isError; | 
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  | 
  char nodeMsg[MAX_SIM_ERROR_MSG_LENGTH]; | 
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+ | 
#endif | 
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  | 
   | 
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< | 
  strcpy(errorMsg, "OOPSE "); | 
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> | 
  strcpy(errorMsg, "OpenMD "); | 
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  | 
  switch( painCave.severity ) { | 
| 85 | 
< | 
  case OOPSE_WARNING: | 
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< | 
    strcat(errorMsg, "WARNING"); | 
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> | 
  case OPENMD_WARNING: | 
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> | 
    strcat(errorMsg, "warning"); | 
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  | 
    break; | 
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< | 
  case OOPSE_INFO: | 
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< | 
    strcat(errorMsg, "INFO"); | 
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> | 
  case OPENMD_INFO: | 
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> | 
    strcat(errorMsg, "info"); | 
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  | 
    break; | 
| 91 | 
  | 
  default: | 
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  | 
    if( painCave.isFatal ) { | 
| 96 | 
  | 
  } | 
| 97 | 
  | 
   | 
| 98 | 
  | 
#ifdef IS_MPI | 
| 99 | 
< | 
  if ( painCave.isEventLoop ) { | 
| 100 | 
< | 
    sprintf( nodeMsg, " (reported by MPI node %d)", worldRank); | 
| 101 | 
< | 
    strncat(errorMsg, nodeMsg, strlen(nodeMsg)); | 
| 102 | 
< | 
  } | 
| 99 | 
> | 
  if (worldRank == 0) { | 
| 100 | 
> | 
    if ( painCave.isEventLoop ) { | 
| 101 | 
> | 
      sprintf( nodeMsg, " (reported by MPI node %d)", worldRank); | 
| 102 | 
> | 
      strncat(errorMsg, nodeMsg, strlen(nodeMsg)); | 
| 103 | 
> | 
    } | 
| 104 | 
  | 
#endif | 
| 105 | 
< | 
 | 
| 106 | 
< | 
  strcat(errorMsg, ":\n\t"); | 
| 107 | 
< | 
 | 
| 108 | 
< | 
  strncat(errorMsg, painCave.errMsg, strlen(painCave.errMsg)); | 
| 109 | 
< | 
 | 
| 110 | 
< | 
  strcat(errorMsg, "\n"); | 
| 111 | 
< | 
  fprintf(stderr, errorMsg); | 
| 112 | 
< | 
 | 
| 105 | 
> | 
     | 
| 106 | 
> | 
    strcat(errorMsg, ":\n\t"); | 
| 107 | 
> | 
     | 
| 108 | 
> | 
    strncat(errorMsg, painCave.errMsg, strlen(painCave.errMsg)); | 
| 109 | 
> | 
     | 
| 110 | 
> | 
    strcat(errorMsg, "\n"); | 
| 111 | 
> | 
    fprintf(stderr, "%s", errorMsg); | 
| 112 | 
> | 
     | 
| 113 | 
  | 
#ifdef IS_MPI | 
| 114 | 
< | 
  if (painCave.isEventLoop)  | 
| 115 | 
< | 
    return 1; | 
| 114 | 
> | 
    if (painCave.isEventLoop)  | 
| 115 | 
> | 
      return 1; | 
| 116 | 
> | 
  } | 
| 117 | 
  | 
#endif    | 
| 118 | 
  | 
 | 
| 119 | 
  | 
  if (painCave.isFatal) { | 
| 127 | 
  | 
  return 1;   | 
| 128 | 
  | 
} | 
| 129 | 
  | 
  | 
| 128 | 
– | 
   | 
| 129 | 
– | 
#ifdef IS_MPI | 
| 130 | 
  | 
 | 
| 131 | 
< | 
void MPIcheckPoint( void ){ | 
| 132 | 
< | 
   | 
| 131 | 
> | 
void errorCheckPoint( void ){ | 
| 132 | 
> | 
     | 
| 133 | 
  | 
  int myError = 0; | 
| 134 | 
< | 
  int isError; | 
| 134 | 
> | 
  int isError = 0; | 
| 135 | 
  | 
 | 
| 136 | 
+ | 
#ifdef IS_MPI | 
| 137 | 
  | 
  MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); | 
| 138 | 
+ | 
#else | 
| 139 | 
+ | 
  isError = myError; | 
| 140 | 
+ | 
#endif | 
| 141 | 
+ | 
 | 
| 142 | 
  | 
  if( isError ){ | 
| 143 | 
+ | 
 | 
| 144 | 
+ | 
#ifdef IS_MPI | 
| 145 | 
  | 
    MPI_Finalize(); | 
| 146 | 
+ | 
#endif | 
| 147 | 
+ | 
 | 
| 148 | 
  | 
    exit(0); | 
| 149 | 
  | 
  } | 
| 150 | 
  | 
 | 
| 151 | 
  | 
#ifdef CHECKPOINT_VERBOSE   | 
| 152 | 
  | 
  nChecks++; | 
| 153 | 
+ | 
 | 
| 154 | 
+ | 
#ifdef IS_MPI | 
| 155 | 
  | 
  if( worldRank == 0 ){ | 
| 156 | 
+ | 
#endif | 
| 157 | 
+ | 
 | 
| 158 | 
  | 
    fprintf(stderr, | 
| 159 | 
  | 
            "Checkpoint #%d reached: %s\n", | 
| 160 | 
  | 
            nChecks, | 
| 161 | 
  | 
            checkPointMsg ); | 
| 162 | 
+ | 
#ifdef IS_MPI | 
| 163 | 
  | 
  } | 
| 164 | 
< | 
#endif // CHECKPOINT_VERBOSE   | 
| 164 | 
> | 
#endif | 
| 165 | 
  | 
 | 
| 166 | 
+ | 
#endif  | 
| 167 | 
  | 
} | 
| 168 | 
  | 
 | 
| 169 | 
< | 
#endif // IS_MPI | 
| 169 | 
> | 
 |