const Matrix3x3 &box = {{1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F}},
real ewaldCoeff_q = 0.0F, real ewaldCoeff_lj = 0.0F);
//! Make a GPU state-propagator manager
-StatePropagatorDataGpu
+std::unique_ptr<StatePropagatorDataGpu>
makeStatePropagatorDataGpu(const gmx_pme_t &pme);
//! PME initialization with atom data and system box
void pmeInitAtoms(gmx_pme_t *pme,