Dear all,
I am simulating a polymeric chain in a triclinic box. I have faced an error with an incompatibility between the pair_style and kspace_style. I am using pair_style lj/long/coul/long and kspace_style pppm. First, it is basically the combination suggested by LAMMPS documentation. Second, as I read through the mailing list. I found that users have already faced a similar error. However, here the issue has not been caused by reading of the data file after kspace_style being defined.
I am using the version from 7th of Aug. 2019. The error refers to line 201 in kspace.cpp file, where the condition requires both the local dispersionflag and the one from pair_style to be true. This is in contrary to the initialization of dispersionflag in the kspace constructor function to zero and never being changed to one! How can it be true then?!
I would be grateful if anyone can have a suggestion to solve this issue. You can find the initial part of the input script below.
units real
atom_style full
pair_style lj/long/coul/long cut long 10.0
bond_style harmonic
angle_style harmonic
dihedral_style multi/harmonic
improper_style harmonic
read_data data.final
kspace_style pppm 0.0001
…
best regards,