#LAMMPS input script to test the bond contribution to stress/mop

# simulation with non-bonded interactions
atom_style	atomic
atom_modify     map array
neigh_modify    delay 2 every 2 check no
units           real
timestep        0.1
newton          on

pair_style      harmonic/cut

region		sim_box block -15.0 15.0 -15.0 15.0 -15.0 15.0
create_box	1 sim_box
mass 1 1.0

create_atoms	1 single  -2.5 -1.0  1.0 
create_atoms	1 single   2.5  1.0 -1.0

pair_coeff	1 1 10.0 10.0

compute 1 all stress/mop x 0 conf kin total 

thermo_style	custom c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_1[6] c_1[7] c_1[8] c_1[9]

run 0

clear

# simulation with only bonded interactions
atom_style	bond
atom_modify     map array
neigh_modify    delay 2 every 2 check no
units           real
timestep        0.1
newton		on

pair_style 	zero 20.0
bond_style	harmonic

region          sim_box block -15.0 15.0 -15.0 15.0 -15.0 15.0
create_box      1 sim_box bond/types 1 extra/bond/per/atom 1
mass 1 1.0

create_atoms    1 single  -2.5 -1.0  1.0
create_atoms    1 single   2.5  1.0 -1.0
create_bonds 	single/bond 1 1 2

pair_coeff      1 1
bond_coeff	1 10.0 10.0

compute 1 all stress/mop x 0 conf kin total

thermo_style    custom c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_1[6] c_1[7] c_1[8] c_1[9]

run 0