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# Initialization
units           real
boundary        p p s
atom_style      full
neighbor        0.3 bin


#Dreiding potential information
bond_style      harmonic
angle_style     harmonic
dihedral_style        opls
pair_style            lj/cut/coul/cut 9.5 9.5
pair_modify     mix geometric
improper_style  cvff
special_bonds   lj/coul 0.0 0.0 0.5


read_data       Layer.data

#Area division1
region          sio2 block INF INF INF INF 62.0 INF units box
region          base block INF INF INF INF 70 INF units box  
group           sio2 region sio2
group           base region base
group           asphalt subtract all sio2


#minimization
min_style       cg
minimize        1e-10 1e-10 5000 5000

#Equilibration Stage1 (Langevin dynamics at 500 K)
velocity             all create 500.0 1231
fix                        1 all nve/limit 0.05
fix                        2 all langevin 500.0 500.0 10.0 904297
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data1

#Equilibration Stage2
fix             1 all nvt temp 500.0 500.0 50
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data2

#Equilibration Stage3
fix             1 all npt temp 500.0 300.0 50 x 1 1 1000 y 1 1 1000
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data3

#Equilibration Stage4
fix             1 all npt temp 300.0 300.0 50 x 1 1 1000 y 1 1 1000
fix             2 all momentum 1 linear 1 1 1
reset_timestep  0
thermo_style        custom step temp press epair ebond eangle edihed pxx pyy pzz lx ly lz
thermo          100
timestep            1
run                        100000
unfix           1
unfix           2
write_data      after.data4
write_restart   restart.equil

#Area division2
reset_timestep  0
region          lower block INF INF INF INF INF 30 units box
group           lower region lower
group           mobile subtract all sio2 lower

#changebox to larger
change_box      all z delta 0 100 units box

#Compute settings
compute         1 mobile stress/atom NULL
compute         fzz mobile reduce sum c_1[3]
compute         v mobile voronoi/atom only_group
compute         vv mobile reduce sum c_v[1]
variable        sigma equal c_fzz/(c_vv*10)
compute         d sio2 displace/atom
compute         dd sio2 reduce ave c_d[3]
thermo_style    custom step c_dd v_sigma
thermo          10

#Pull-off test
velocity        sio2 set 0.0 0.0 1e-4
fix             1 lower setforce 0.0 0.0 0.0
velocity        lower set 0.0 0.0 0.0
fix             2 all nvt temp 300 300 50
dump            1 all atom 100 tension.xyz
run             20000
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