echo            both
newton          on

dimension       3
processors      2  1  2
boundary        f  f  f 

units           real
atom_style      charge
#read_data 1PristineCNT-ReaxFF 
lattice sc 1.00
region MDcell block -100 100 -100 100 -100 100
create_box 1 MDcell
mass 1 28.0855
lattice diamond 5.43
region substrate block -5 5 -1 1 -5 5
create_atoms 1 region substrate units box


pair_style     reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1
timestep        0.0025 
dump ani all custom 100 Si_subtrate-ReaxFF-ts0.0025.lammpstrj id  type x y z

#units           metal
#atom_style      atomic
#read_data 1PristineCNT-AI-REBO
#pair_style  airebo 2.0 1 1
#pair_coeff  * *  CH.airebo  C H
#timestep        0.001
#dump ani all custom 10 1PristineCNT-AI-REBO.lammpstrj id  type x y z

fix             1 all nve

thermo        50 
thermo_style  custom step ke  pe  etotal temp pxx pyy pzz press
thermo_modify format 2 %15.8f  format 3 %15.8f  format 4 %15.8f

run 80000

write_restart FinalConf_PristineCNT_ReaxFF