units         metal
dimension     3
boundary      p p p
atom_style    atomic
atom_modify   map array

neighbor      2 bin
neigh_modify  delay 5

variable latconst equal 3.52
lattice		fcc ${latconst} orient x 1 0 0  orient y 0 1 0 orient z 0 0 1

region	      mdbox block -10 10 -10 10 -5 5
create_box    1 mdbox
create_atoms  1 box
mass	1 58.71

thermo        10
timestep      0.002

# EAM potentials
pair_style	eam/alloy
pair_coeff	* * /mnt/f/MySimulations/MD/MD_TestRun/potentials/NiAlH_jea.eam.alloy Ni 


compute	  	CTemperature all temp
velocity	all create 600 187723 temp CTemperature

variable CNAcutoff equal ${latconst}*0.8536  # for FCC:0.8536 BCC:1.207
compute		CNA all cna/atom ${CNAcutoff}

thermo_style  custom step temp pe etotal vol 

restart		100 restart.*.comp

fix FixNVE all nve

dump	dump_IntForce all cfg 10 dump_IntForce_*.cfg mass type xs ys zs id c_CNA
dump_modify dump_IntForce first yes

label loop1
variable n1 loop 5
run  100
next n1
jump SELF loop1