191 |
|
"Error returned from the fortran force calculation.\n" ); |
192 |
|
painCave.isFatal = 1; |
193 |
|
simError(); |
194 |
+ |
} |
195 |
+ |
|
196 |
+ |
// collect the atomic forces onto rigid bodies |
197 |
+ |
for(i=0; i<entry_plug->n_mol; i++ ){ |
198 |
+ |
entry_plug->molecules[i].atoms2rigidBodies(); |
199 |
|
} |
200 |
|
|
201 |
|
if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
230 |
|
entry_plug->lrPot *= factor; |
231 |
|
} |
232 |
|
|
228 |
– |
for(i=0; i<entry_plug->n_mol; i++ ){ |
229 |
– |
entry_plug->molecules[i].atoms2rigidBodies(); |
230 |
– |
} |
231 |
– |
|
232 |
– |
|
233 |
|
#ifdef IS_MPI |
234 |
|
sprintf( checkPointMsg, |
235 |
|
"returned from the force calculation.\n" ); |