# initialisation

units             metal
dimension         3
boundary          p p s
atom_style        full
special_bonds     lj 1 1 1
neigh_modify      every 5 delay 0 check yes
newton            on

read_data         data.film_mesocnt

# force field

bond_style        mesocnt
bond_coeff        1 C 10 10 10

angle_style       mesocnt
angle_coeff       1 buckling C 10 10 10

pair_style        mesocnt 40 chain
pair_coeff        * * C_10_10.mesocnt 1

# output

compute         epair all pe pair
compute         ebond all pe bond
compute         eangle all pe angle

compute         epair_atom all pe/atom pair
compute         ebond_atom all pe/atom bond
compute         eangle_atom all pe/atom angle

fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes

thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
thermo 10
#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled

# simulation setup

velocity        all create 600.0 2022 loop geom
timestep        0.01
fix             nvt all nvt temp 300.0 300.0 1

run             100