| 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 |
+ |
* |
| 32 |
+ |
* 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 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdlib.h> |
| 60 |
|
void initSimError( void ){ |
| 61 |
|
painCave.errMsg[0] = '\0'; |
| 62 |
|
painCave.isFatal = 0; |
| 63 |
< |
painCave.severity = OOPSE_ERROR; |
| 63 |
> |
painCave.severity = OPENMD_ERROR; |
| 64 |
|
painCave.isEventLoop = 0; |
| 65 |
|
nChecks = 0; |
| 66 |
|
#ifdef IS_MPI |
| 67 |
< |
MPI_Comm_rank( MPI_COMM_WORLD, &worldRank ); |
| 67 |
> |
worldRank = MPI::COMM_WORLD.Get_rank(); |
| 68 |
|
#else |
| 69 |
|
worldRank = 0; |
| 70 |
|
#endif |
| 73 |
|
int simError( void ) { |
| 74 |
|
|
| 75 |
|
int myError = 1; |
| 75 |
– |
int isError; |
| 76 |
|
char errorMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
| 77 |
+ |
|
| 78 |
+ |
#ifdef IS_MPI |
| 79 |
+ |
int isError; |
| 80 |
|
char nodeMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
| 81 |
+ |
#endif |
| 82 |
|
|
| 83 |
< |
strcpy(errorMsg, "OOPSE "); |
| 83 |
> |
strcpy(errorMsg, "OpenMD "); |
| 84 |
|
switch( painCave.severity ) { |
| 85 |
< |
case OOPSE_WARNING: |
| 86 |
< |
strcat(errorMsg, "WARNING"); |
| 85 |
> |
case OPENMD_WARNING: |
| 86 |
> |
strcat(errorMsg, "warning"); |
| 87 |
|
break; |
| 88 |
< |
case OOPSE_INFO: |
| 89 |
< |
strcat(errorMsg, "INFO"); |
| 88 |
> |
case OPENMD_INFO: |
| 89 |
> |
strcat(errorMsg, "info"); |
| 90 |
|
break; |
| 91 |
|
default: |
| 92 |
|
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) { |
| 120 |
|
#ifdef IS_MPI |
| 121 |
< |
MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
| 122 |
< |
MPI_Finalize(); |
| 121 |
> |
MPI::COMM_WORLD.Allreduce(&myError, &isError, 1, MPI::INT, MPI::LOR); |
| 122 |
> |
MPI::Finalize(); |
| 123 |
|
#endif |
| 124 |
|
exit(0); |
| 125 |
< |
} |
| 120 |
< |
|
| 125 |
> |
} |
| 126 |
|
return 1; |
| 127 |
|
} |
| 123 |
– |
|
| 128 |
|
|
| 129 |
+ |
|
| 130 |
|
void errorCheckPoint( void ){ |
| 131 |
< |
|
| 131 |
> |
|
| 132 |
|
int myError = 0; |
| 133 |
|
int isError = 0; |
| 134 |
< |
|
| 134 |
> |
|
| 135 |
|
#ifdef IS_MPI |
| 136 |
< |
MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
| 136 |
> |
MPI::COMM_WORLD.Allreduce(&myError, &isError, 1, MPI::INT, MPI::LOR); |
| 137 |
|
#else |
| 138 |
|
isError = myError; |
| 139 |
|
#endif |
| 140 |
< |
|
| 141 |
< |
if( isError ){ |
| 137 |
< |
|
| 140 |
> |
|
| 141 |
> |
if( isError ){ |
| 142 |
|
#ifdef IS_MPI |
| 143 |
< |
MPI_Finalize(); |
| 144 |
< |
#endif |
| 141 |
< |
|
| 143 |
> |
MPI::Finalize(); |
| 144 |
> |
#endif |
| 145 |
|
exit(0); |
| 146 |
|
} |
| 147 |
< |
|
| 147 |
> |
|
| 148 |
|
#ifdef CHECKPOINT_VERBOSE |
| 149 |
|
nChecks++; |
| 150 |
|
|
