Hello, dear LAMMPS developers!
I tried to calculate elastic constants of Lennard-Jones fcc crystal at zero temperature by using scripts in /examples/ELASTIC.
Block box containing 32000 LJ particles has been created and
units lj was changed into init.mod , but I am confused with
pair_style, pair_coeff, neighbor, and neigh_modify command in potential.mod were changed.
Can you give me any advise?,
because keeping original values, LAMMPS stops running at xy deformation, saying
ERROR: Cannot change box tilt factors for orthogonal box (…/change_box.cpp:252)
I think the solution of this problem will be helpful for all LAMMPS users, studing LJ model due to its prevalence.
I appreciate any help.
p.s. There was no problem with running the original scripts from /examples/ELASTIC on my PC.