# initial

variable	x index 1
variable	y index 1
variable	z index 1
variable  t index 100

variable	xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

units		lj
atom_style	molecular

lattice		fcc 0.8442
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box	2 box extra/bond/per/atom 9 extra/angle/per/atom 18 extra/special/per/atom 36 bond/types 1
create_atoms	1 box
mass		1 1.0
mass		2 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5

bond_style harmonic
bond_coeff 1 1 1

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

group group2 type 2

fix create_bonds all bond/create 1 2 2 1.0 1
fix swap_atoms all atom/swap 1 5 667 1.0 ke no semi-grand yes types 1 2 mu 999999.0 0.0

thermo 1
thermo_style custom step temp ke pe etotal epair ebond eangle f_create_bonds[1] f_create_bonds[2] f_swap_atoms[1] f_swap_atoms[2] 

run		$t

# write_restart restart.initial.file