# input script for REAX potential
units		real
atom_style	charge
boundary        p p p
read_data       multilayer.dat

variable        ntemp equal 7000.0

timestep        0.25
neighbor        2 bin
neigh_modify    every 1 delay 0 check no one 4000

pair_style	reax/c NULL  safezone 500.0 mincap 5000
pair_coeff	* * ffield.reax.CHNi C
fix             1 all qeq/reax 1 0.0 10.0 1e-6 reax/c

velocity        all create ${ntemp} 435776
fix             2 all npt temp ${ntemp} ${ntemp} 25 iso 1.0 1.0 250
dump            1 all custom 10000 npt_*.dat id type q x y z
thermo          20
thermo_style    custom step temp pe etotal lx ly lz
run             100000