| 62 |
|
useReactionField = 0; |
| 63 |
|
useGB = 0; |
| 64 |
|
useEAM = 0; |
| 65 |
< |
|
| 65 |
> |
useSolidThermInt = 0; |
| 66 |
> |
useLiquidThermInt = 0; |
| 67 |
> |
|
| 68 |
|
haveCutoffGroups = false; |
| 69 |
|
|
| 70 |
|
excludes = Exclude::Instance(); |
| 446 |
|
excl = excludes->getFortranArray(); |
| 447 |
|
|
| 448 |
|
#ifdef IS_MPI |
| 449 |
< |
n_global = mpiSim->getTotAtoms(); |
| 449 |
> |
n_global = mpiSim->getNAtomsGlobal(); |
| 450 |
|
#else |
| 451 |
|
n_global = n_atoms; |
| 452 |
|
#endif |
| 602 |
|
for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom); cutoffAtom != NULL; |
| 603 |
|
cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){ |
| 604 |
|
mfact.push_back(cutoffAtom->getMass()/totalMass); |
| 605 |
+ |
#ifdef IS_MPI |
| 606 |
+ |
groupList.push_back(cutoffAtom->getGlobalIndex() + 1); |
| 607 |
+ |
#else |
| 608 |
|
groupList.push_back(cutoffAtom->getIndex() + 1); |
| 609 |
+ |
#endif |
| 610 |
|
} |
| 611 |
|
|
| 612 |
|
groupStart.push_back(curIndex); |
| 615 |
|
}//end for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff)) |
| 616 |
|
|
| 617 |
|
}//end for(int i = 0; i < numMol; i++) |
| 618 |
< |
|
| 618 |
> |
|
| 619 |
> |
|
| 620 |
> |
//The last cutoff group need more element to indicate the end of the cutoff |
| 621 |
|
ngroup = groupStart.size(); |
| 622 |
|
} |
