[kspace_modify] gewald is not modified by the value I impose

Hello,

I am using LAMMPS version May 2016.

My system is free of charges, but I want to use ewald for the long range interactions instead of tail correction.

My script goes like that:

pair_style lj/long/coul/long long off 14.72
pair_modify tail no

kspace_style ewald/disp 1.0e-3
kspace_modify gewald/disp 0.27

Hello,

I am using LAMMPS version May 2016.

My system is free of charges, but I want to use ewald for the long range
interactions instead of tail correction.

My script goes like that:

pair_style lj/long/coul/long long off 14.72
pair_modify tail no

kspace_style ewald/disp 1.0e-3
kspace_modify gewald/disp 0.27

and the output file:

EwaldDisp initialization ...
WARNING: Ewald/disp Newton solver failed, using old method to estimate
g_ewald (../ewald_disp.cpp:202)
  G vector = 0.102946

My question is WHY 0.27 is not used??

​because it hasn't been programmed (yet).
looking through the code in ewald_disp.cpp and pppm_disp.cpp shows that
kspace_modify gewald/disp will only have an effect on pppm/di​sp.

try setting gewald instead, as ewald/disp seems to use it throughout.

axel.

The problem is that I don’t have charges in the system so to use gewald.

I will try with pppm/disp and compare the results