state_change_natoms(state_local, state_local->natoms);
- if (fr->forceHelperBuffers->haveDirectVirialContributions())
+ if (vsite && vsite->numInterUpdategroupVirtualSites())
{
- if (vsite && vsite->numInterUpdategroupVirtualSites())
+ nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Vsites);
+ }
+ else
+ {
+ if (EEL_FULL(ir->coulombtype) && dd->haveExclusions)
{
- nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Vsites);
+ nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Zones);
}
else
{
- if (EEL_FULL(ir->coulombtype) && dd->haveExclusions)
- {
- nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Zones);
- }
- else
- {
- nat_f_novirsum = comm->atomRanges.numHomeAtoms();
- }
+ nat_f_novirsum = comm->atomRanges.numHomeAtoms();
}
}
- else
- {
- nat_f_novirsum = 0;
- }
/* Set the number of atoms required for the force calculation.
* Forces need to be constrained when doing energy