(inputForceTreatment == PmeGatherInputHandling::ReduceWith) ? "with reduction" : "without reduction"
));
- PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, inputAtomData.coordinates, inputAtomData.charges, box);
+ PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, mode.first, nullptr, inputAtomData.coordinates, inputAtomData.charges, box);
/* Setting some more inputs */
pmeSetRealGrid(pmeSafe.get(), mode.first, nonZeroGridValues);