| 84 |
|
parallelData->nGroupsGlobal = entryPlug->ngroup; |
| 85 |
|
parallelData->nMolGlobal = entryPlug->n_mol; |
| 86 |
|
|
| 87 |
< |
myRandom = new randomSPRNG( baseSeed ); |
| 87 |
> |
if (parallelData->nProcessors > parallelData->nMolGlobal) { |
| 88 |
> |
sprintf( painCave.errMsg, |
| 89 |
> |
"nProcessors (%d) > nMol (%d)\n" |
| 90 |
> |
"\tThe number of processors is larger than\n" |
| 91 |
> |
"\tthe number of molecules. This will not result in a \n" |
| 92 |
> |
"\tusable division of atoms for force decomposition.\n" |
| 93 |
> |
"\tEither try a smaller number of processors, or run the\n" |
| 94 |
> |
"\tsingle-processor version of OOPSE.\n", |
| 95 |
> |
parallelData->nProcessors, parallelData->nMolGlobal ); |
| 96 |
> |
painCave.isFatal = 1; |
| 97 |
> |
simError(); |
| 98 |
> |
} |
| 99 |
|
|
| 100 |
+ |
myRandom = new randomSPRNG( baseSeed ); |
| 101 |
+ |
|
| 102 |
+ |
|
| 103 |
|
a = 3.0 * (double)parallelData->nMolGlobal / (double)parallelData->nAtomsGlobal; |
| 104 |
|
|
| 105 |
|
// Initialize things that we'll send out later: |
