| 90 |
|
#endif // is_mpi |
| 91 |
|
|
| 92 |
|
void SimSetup::createSim(void){ |
| 93 |
– |
int i, j, k, globalAtomIndex; |
| 93 |
|
|
| 94 |
|
// gather all of the information from the Bass file |
| 95 |
|
|
| 128 |
|
|
| 129 |
|
|
| 130 |
|
void SimSetup::makeMolecules(void){ |
| 131 |
< |
int k, l; |
| 131 |
> |
int k; |
| 132 |
|
int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
| 133 |
|
molInit molInfo; |
| 134 |
|
DirectionalAtom* dAtom; |
| 550 |
|
|
| 551 |
|
|
| 552 |
|
void SimSetup::gatherInfo(void){ |
| 553 |
< |
int i, j, k; |
| 553 |
> |
int i; |
| 554 |
|
|
| 555 |
|
ensembleCase = -1; |
| 556 |
|
ffCase = -1; |
| 913 |
|
if (worldRank == 0){ |
| 914 |
|
#endif //is_mpi |
| 915 |
|
inName = globals->getInitialConfig(); |
| 917 |
– |
double* tempDouble = new double[1000000]; |
| 916 |
|
fileInit = new InitializeFromFile(inName); |
| 917 |
|
#ifdef IS_MPI |
| 918 |
|
} |
| 930 |
|
|
| 931 |
|
sprintf(painCave.errMsg, |
| 932 |
|
"Cannot intialize a parallel simulation without an initial configuration file.\n"); |
| 933 |
< |
painCave.isFatal; |
| 933 |
> |
painCave.isFatal = 1;; |
| 934 |
|
simError(); |
| 935 |
|
|
| 936 |
|
#else |
| 1156 |
|
} |
| 1157 |
|
|
| 1158 |
|
void SimSetup::calcSysValues(void){ |
| 1159 |
< |
int i, j, k; |
| 1159 |
> |
int i; |
| 1160 |
|
|
| 1161 |
|
int* molMembershipArray; |
| 1162 |
|
|
| 1255 |
|
|
| 1256 |
|
|
| 1257 |
|
void SimSetup::makeSysArrays(void){ |
| 1258 |
< |
int i, j, k, l; |
| 1258 |
> |
|
| 1259 |
> |
#ifndef IS_MPI |
| 1260 |
> |
int k, j; |
| 1261 |
> |
#endif // is_mpi |
| 1262 |
> |
int i, l; |
| 1263 |
|
|
| 1264 |
|
Atom** the_atoms; |
| 1265 |
|
Molecule* the_molecules; |
