# ----------------- Init Section -----------------
boundary p p p
units real
atom_style full

# ----------------- Atom Definition Section -----------------

read_data "in.data"

# ----------------- Settings Section -----------------

variable        x index 2
variable        y index 2
variable        z index 2

replicate       $x $y $z

pair_style      reaxff/kk NULL safezone 3.0 mincap 150
pair_coeff      * * reax_ff.carbonate C Ca H Mg Na O
neighbor        0.5 bin
neigh_modify    every 1 delay 0 check yes

# ----------------- Run Section -----------------

 timestep 0.25

 velocity     all create 1 372748 rot yes dist gaussian loop local
 thermo          100
 thermo_style custom step temp press density vol pe ke etotal timeremain
 thermo_modify flush yes
  
 dump mydump all dcd 100 dump.dcd

 fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 800

 min_style cg
 minimize 1e-4 1e-6 1000 10000

 fix fxnpt all npt temp 1 300 100.0 iso 1000 1000 1000
 run 10000
 unfix fxnpt

 minimize 1e-4 1e-6 1000 10000

 fix fxnpt all npt temp 300 400 100.0 iso 1000 1000 1000
 run 10000
 unfix fxnpt

 minimize 1e-4 1e-6 1000 10000

 fix fxnpt all npt temp 400 400 100.0 iso 1000 1000 1000
 run 400000

 write_data steady.data
 write_restart steady.restart