echo	both
units		real	
atom_style	charge
boundary		p	p	p	# 3d periodic boundary
variable		lat_param	equal	2.758	# lattice parameter is calculated from density 0.95 g/cc

#2
lattice		sc	${lat_param}
region	box_	block	0 20 0 20 0 20 units lattice
create_box	1	box_
region		whole block	INF INF INF INF INF INF units box
create_atoms 	1 region whole	#atoms are placed in random sites
group		1 region whole
displace_atoms 	1 move 0.5 0.5 0.5 units lattice
displace_atoms 	1 random 0.1 0.1 0.1 395826 units lattice

#12
neighbor	2 bin
neigh_modify	every 1 delay 0 check yes

#3
mass	1 12.01	# mass of carbon atom
pair_style	reax/c NULL checkqeq yes	# interatomic potential
pair_coeff	* * ffield.reax-2013.C C	# coefficient for carbon atom
fix	8 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c


#4
reset_timestep	0

#5
velocity		all create 3500 729014 mom yes rot yes dist gaussian
timestep		0.5	# 0.5 fs 
thermo	1000
thermo_style	custom step time temp press density pe ke etotal

dump	1 all custom 1000 C_reax_3500.* id xs ys zs fx fy fz

#7
restart	10000 file1.*.restart

#8 equilibration run
fix	2 all temp/csvr 3500 3500 100 543248	#  nve+temp/csvr run; 0.1 ps relaxation 
fix	3 all nve

variable	    pe equal pe
variable	    ke equal ke
variable	    step equal step
variable	    temp equal temp
variable	    press equal press

fix	4 all print 250 "${step} ${temp} ${press} ${pe} ${ke}" file thermo.dat screen no
run	10000 # 5 ps