stress-strain behavior tobermorite-14 angstrom

Hello everyone,

The stress increases unphysically for Tobermorite-14A simulation using CLAYFF potential. I am using Morse potential for bond_style. But, it should fracture pretty fast somewhere along 0.1-0.2 strain. I have water inside tobermorite. I have the water to see the difference. But it doesn’t make any difference. Here’s a part of my code:

units real
atom_style full
boundary p p p

Bonded Interaction

bond_style morse
angle_style harmonic
dihedral_style harmonic
improper_style cvff

Calculation of stresses and strains # per-atom stress is sum of diagonal components in stress tensor

variable multiplication_factor equal 101.3251e-6 # stress converstion from atm to GPa
variable f equal {multiplication_factor} variable sigmax equal (v_f)*(c_p[1]/{Tvol})
variable sigmay equal (v_f)
(c_p[2]/{Tvol}) variable sigmaz equal (v_f)*(c_p[3]/{Tvol})

Applying axial and shear strain by fix deform

#fix 8 all nvt temp {temp} {temp} 5.0 drag 1
fix 8 solid npt temp {temp} {temp} 5.0 x 0 0 100 y 0 0 100 drag 1
fix 9 all deform 1 z erate ${erate1} units box remap x