units			real
	boundary  		p p p
    atom_style   	full
	    
	pair_style   	reax/c/omp lmp_control safezone 1.6 mincap 100
   
	neighbor 		4.0 bin 
	neigh_modify 	every 1 delay 0 check yes
   
# ----------------- Atom Definition Section -----------------

	read_data "system.data"

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

    pair_coeff	* * ffield.reax Ca O H O
    	
	fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
	
# ----------------- Minimization -------------------------------
	min_style cg
	minimize 1.0e-4 1.0e-6 1000 10000

# ----------------- Equilibration -------------------------------

	timestep 0.2
	
	velocity all create 300 12345 mom yes rot yes
		
	fix   2 all npt temp 300.0 300.0 150.0 iso 1.0 1.0 50.0 drag 1.0 
	
	thermo 500
	thermo_style custom step lx ly lz press pxx pyy pzz pe ke etotal temp
		
	dump 1 all custom 100 traj_npt.lammpstrj id mol type x y z ix iy iz
	
	run 750000 #150 Ps
	unfix 2
	undump 1