diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 5d6c2042beec5c318f6a713642e49eb30b9f251b..b31d42a815e2b66760ebbee2df44c0cfdee474e4 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -380,6 +380,12 @@ void PPPMDisp::init() alpha = qdist / (cos(0.5*theta) * blen); } + //if g_ewald and g_ewald_6 have not been specified, set some initial value + // to avoid problems when calculating the energies! + + if (!gewaldflag) g_ewald = 1; + if (!gewaldflag_6) g_ewald_6 = 1; + // initialize the pair style to get the coefficients neighrequest_flag = 0; @@ -387,12 +393,6 @@ void PPPMDisp::init() neighrequest_flag = 1; init_coeffs(); - //if g_ewald and g_ewald_6 have not been specified, set some initial value - // to avoid problems when calculating the energies! - - if (!gewaldflag) g_ewald = 1; - if (!gewaldflag_6) g_ewald_6 = 1; - // set accuracy (force units) from accuracy_relative or accuracy_absolute if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;