units		real

atom_style	charge
atom_modify	map array
read_data   	h2o.dat

pair_style      reax/c control.lmp safezone 4.0
pair_coeff      * *  ffield O H

compute         1 all pair reax/c

neighbor	2.5 bin
neigh_modify	delay 0 every 1 check yes

fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

variable	ctrl0 equal 9876543210 

thermo		1	
thermo_style	custom step pe fnorm v_ctrl0

variable	iout0 equal 10
dump		1 all custom 10 coord.minim id type q x y z
dump_modify     1 sort id
dump            12 all cfg ${iout0} mcfg/*.cfg mass type xs ys zs
dump_modify     12 sort id element O H pad 3
fix             species all reax/c/species 1 1 100 species.reaxc element O H

variable	rmsg equal .25*atoms^.5
restart		1 restart.test.0 restart.test.0
 minimize 	0.0 ${rmsg} 5000 1000000
undump		1
undump		12

variable	t1 equal 300.0
variable	p1 equal 4000.0
variable	ctrl equal 1234567890 

variable	iout2 equal 500
thermo		250

timestep	0.2 

dump		1 all custom ${iout2} coord.dat id type q x y z vx vy vz
dump_modify     1 sort 2 
dump            12 all cfg ${iout2}  cfg/*.cfg mass type xs ys zs
dump_modify     12 sort id element O H pad 6

fix    		4 all npt temp ${t1} ${t1} 300.0 z ${p1} ${p1} 5000

thermo_style	custom step temp press pe ke vol etotal pxx pyy pzz v_ctrl
restart		100 restart.test.1 restart.test.1
 run		50000