const gmx_bool bBackFFT = (flags & (GMX_PME_CALC_F | GMX_PME_CALC_POT)) != 0;
const gmx_bool bCalcF = (flags & GMX_PME_CALC_F) != 0;
+ /* We could be passing lambda!=1 while no q or LJ is actually perturbed */
+ if (!pme->bFEP_q)
+ {
+ lambda_q = 1;
+ }
+ if (!pme->bFEP_lj)
+ {
+ lambda_lj = 1;
+ }
+
assert(pme->nnodes > 0);
assert(pme->nnodes == 1 || pme->ndecompdim > 0);