# | Line 35 | Line 35 | |
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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). |
38 | > | * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (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 | + | #ifdef IS_MPI |
43 | + | #include <mpi.h> |
44 | + | #endif |
45 | ||
46 | #include <stdlib.h> | |
47 | #include <stdio.h> | |
48 | #include <string.h> | |
49 | #include "config.h" | |
47 | – | #ifdef IS_MPI |
48 | – | #include <mpi.h> |
49 | – | #endif |
50 | ||
51 | int nChecks; | |
52 | ||
# | Line 64 | Line 64 | void initSimError( void ){ | |
64 | painCave.isEventLoop = 0; | |
65 | nChecks = 0; | |
66 | #ifdef IS_MPI | |
67 | < | MPI_Comm_rank( MPI_COMM_WORLD, &worldRank ); |
67 | > | MPI_Comm_rank( MPI_COMM_WORLD, &worldRank); |
68 | #else | |
69 | worldRank = 0; | |
70 | #endif | |
# | Line 72 | Line 72 | int simError( void ) { | |
72 | ||
73 | int simError( void ) { | |
74 | ||
75 | + | char errorMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
76 | + | |
77 | + | #ifdef IS_MPI |
78 | int myError = 1; | |
79 | int isError; | |
77 | – | char errorMsg[MAX_SIM_ERROR_MSG_LENGTH]; |
80 | char nodeMsg[MAX_SIM_ERROR_MSG_LENGTH]; | |
81 | + | #endif |
82 | ||
83 | strcpy(errorMsg, "OpenMD "); | |
84 | switch( painCave.severity ) { | |
# | Line 115 | Line 118 | int simError( void ) { | |
118 | ||
119 | if (painCave.isFatal) { | |
120 | #ifdef IS_MPI | |
121 | < | MPI_Allreduce( &myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
121 | > | MPI_Allreduce(&myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
122 | MPI_Finalize(); | |
123 | #endif | |
124 | exit(0); | |
125 | < | } |
123 | < | |
125 | > | } |
126 | return 1; | |
127 | } | |
126 | – | |
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_Allreduce(&myError, &isError, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
137 | #else | |
138 | isError = myError; | |
139 | #endif | |
140 | < | |
141 | < | if( isError ){ |
140 | < | |
140 | > | |
141 | > | if( isError ){ |
142 | #ifdef IS_MPI | |
143 | MPI_Finalize(); | |
144 | < | #endif |
144 | < | |
144 | > | #endif |
145 | exit(0); | |
146 | } | |
147 | < | |
147 | > | |
148 | #ifdef CHECKPOINT_VERBOSE | |
149 | nChecks++; | |
150 |
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