}
const bool fillGrid = (stepWork.doNeighborSearch && stepWork.stateChanged);
- const bool calcCGCM = (fillGrid && !DOMAINDECOMP(cr));
+ const bool calcCGCM = (fillGrid && !haveDDAtomOrdering(*cr));
if (calcCGCM)
{
put_atoms_in_box_omp(fr->pbcType,
}
wallcycle_start(wcycle, WallCycleCounter::NS);
- if (!DOMAINDECOMP(cr))
+ if (!haveDDAtomOrdering(*cr))
{
const rvec vzero = { 0.0_real, 0.0_real, 0.0_real };
const rvec boxDiagonal = { box[XX][XX], box[YY][YY], box[ZZ][ZZ] };
/* Reset energies */
reset_enerdata(enerd);
- if (DOMAINDECOMP(cr) && simulationWork.haveSeparatePmeRank)
+ if (haveDDAtomOrdering(*cr) && simulationWork.haveSeparatePmeRank)
{
wallcycle_start(wcycle, WallCycleCounter::PpDuringPme);
dd_force_flop_start(cr->dd, nrnb);
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
- set_pbc_dd(&pbc, fr->pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, TRUE, box);
+ set_pbc_dd(&pbc, fr->pbcType, haveDDAtomOrdering(*cr) ? cr->dd->numCells : nullptr, TRUE, box);
}
for (int mtsIndex = 0; mtsIndex < (simulationWork.useMts && stepWork.computeSlowForces ? 2 : 1);
nrnb,
lambda,
mdatoms,
- DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr,
+ haveDDAtomOrdering(*cr) ? cr->dd->globalAtomIndices.data() : nullptr,
stepWork);
}
}
enerd,
stepWork,
InteractionLocality::Local,
- DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes,
+ haveDDAtomOrdering(*cr) ? enbvClearFNo : enbvClearFYes,
step,
nrnb,
wcycle);
// NOTE: If there are virtual sites, the forces are modified on host after this D2H copy. Hence,
// they should not be copied in do_md(...) for the output.
if (!simulationWork.useGpuUpdate
- || (simulationWork.useGpuUpdate && DOMAINDECOMP(cr) && simulationWork.useCpuPmePpCommunication)
+ || (simulationWork.useGpuUpdate && haveDDAtomOrdering(*cr) && simulationWork.useCpuPmePpCommunication)
|| vsite)
{
stateGpu->copyForcesFromGpu(forceWithShift, AtomLocality::Local);
launchGpuEndOfStepTasks(
nbv, fr->listedForcesGpu.get(), fr->pmedata, enerd, *runScheduleWork, step, wcycle);
- if (DOMAINDECOMP(cr))
+ if (haveDDAtomOrdering(*cr))
{
dd_force_flop_stop(cr->dd, nrnb);
}