| 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] Vardeman & Gezelter, in progress (2009). |
| 40 |
|
*/ |
| 41 |
|
|
| 42 |
|
#include <stdlib.h> |
| 43 |
|
#include <stdio.h> |
| 44 |
|
#include <string.h> |
| 45 |
|
#include "config.h" |
| 46 |
– |
|
| 46 |
|
#ifdef IS_MPI |
| 47 |
|
#include <mpi.h> |
| 48 |
+ |
#endif |
| 49 |
|
|
| 50 |
|
int nChecks; |
| 51 |
– |
#endif |
| 51 |
|
|
| 52 |
|
#include "utils/simError.h" |
| 53 |
|
|
| 54 |
|
errorStruct painCave; |
| 55 |
|
|
| 57 |
– |
#ifdef IS_MPI |
| 58 |
– |
|
| 56 |
|
char checkPointMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
| 57 |
|
int worldRank; |
| 58 |
|
|
| 62 |
– |
#endif |
| 63 |
– |
|
| 64 |
– |
|
| 59 |
|
void initSimError( void ){ |
| 60 |
|
painCave.errMsg[0] = '\0'; |
| 61 |
|
painCave.isFatal = 0; |
| 62 |
< |
painCave.severity = OOPSE_ERROR; |
| 69 |
< |
#ifdef IS_MPI |
| 62 |
> |
painCave.severity = OPENMD_ERROR; |
| 63 |
|
painCave.isEventLoop = 0; |
| 64 |
|
nChecks = 0; |
| 65 |
+ |
#ifdef IS_MPI |
| 66 |
|
MPI_Comm_rank( MPI_COMM_WORLD, &worldRank ); |
| 67 |
+ |
#else |
| 68 |
+ |
worldRank = 0; |
| 69 |
|
#endif |
| 70 |
|
} |
| 71 |
|
|
| 76 |
|
char errorMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
| 77 |
|
char nodeMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
| 78 |
|
|
| 79 |
< |
strcpy(errorMsg, "OOPSE "); |
| 79 |
> |
strcpy(errorMsg, "OpenMD "); |
| 80 |
|
switch( painCave.severity ) { |
| 81 |
< |
case OOPSE_WARNING: |
| 82 |
< |
strcat(errorMsg, "WARNING"); |
| 81 |
> |
case OPENMD_WARNING: |
| 82 |
> |
strcat(errorMsg, "warning"); |
| 83 |
|
break; |
| 84 |
< |
case OOPSE_INFO: |
| 85 |
< |
strcat(errorMsg, "INFO"); |
| 84 |
> |
case OPENMD_INFO: |
| 85 |
> |
strcat(errorMsg, "info"); |
| 86 |
|
break; |
| 87 |
|
default: |
| 88 |
|
if( painCave.isFatal ) { |
| 121 |
|
return 1; |
| 122 |
|
} |
| 123 |
|
|
| 128 |
– |
|
| 129 |
– |
#ifdef IS_MPI |
| 124 |
|
|
| 125 |
< |
void MPIcheckPoint( void ){ |
| 126 |
< |
|
| 125 |
> |
void errorCheckPoint( void ){ |
| 126 |
> |
|
| 127 |
|
int myError = 0; |
| 128 |
< |
int isError; |
| 128 |
> |
int isError = 0; |
| 129 |
|
|
| 130 |
+ |
#ifdef IS_MPI |
| 131 |
|
MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
| 132 |
+ |
#else |
| 133 |
+ |
isError = myError; |
| 134 |
+ |
#endif |
| 135 |
+ |
|
| 136 |
|
if( isError ){ |
| 137 |
+ |
|
| 138 |
+ |
#ifdef IS_MPI |
| 139 |
|
MPI_Finalize(); |
| 140 |
+ |
#endif |
| 141 |
+ |
|
| 142 |
|
exit(0); |
| 143 |
|
} |
| 144 |
|
|
| 145 |
|
#ifdef CHECKPOINT_VERBOSE |
| 146 |
|
nChecks++; |
| 147 |
+ |
|
| 148 |
+ |
#ifdef IS_MPI |
| 149 |
|
if( worldRank == 0 ){ |
| 150 |
+ |
#endif |
| 151 |
+ |
|
| 152 |
|
fprintf(stderr, |
| 153 |
|
"Checkpoint #%d reached: %s\n", |
| 154 |
|
nChecks, |
| 155 |
|
checkPointMsg ); |
| 156 |
+ |
#ifdef IS_MPI |
| 157 |
|
} |
| 158 |
< |
#endif |
| 158 |
> |
#endif |
| 159 |
|
|
| 160 |
+ |
#endif |
| 161 |
|
} |
| 162 |
|
|
| 163 |
< |
#endif |
| 163 |
> |
|
