#Dynamics of void growth in aluminum melt
#Similar simulations has been performed for Lennard-Jones fluid
#See: A. Yu. Kuksin, G. E. Norman, V. V. Pisarev et al., A kinetic model of fracture of simple liquids, High Temperature 48, 511-517 (2010)

log		log.txt

#coordinates of the centre of the void
variable	x0 equal 0
variable	y0 equal 0
variable	z0 equal 0

units		metal
atom_style	atomic

pair_style	eam/alloy
read_data	data.void.in.melt

pair_coeff	* * alcu.foiles.eam.alloy.txt Al

neighbor	2.0 bin
neigh_modify	every 10 delay 0

#compute the length of the radius vector
variable	rad atom sqrt((x-${x0})^2+(y-${y0})^2+(z-${z0})^2)

#compute the radial component of the velocity
#radial component of the velocity can be used to track 
#propagation of the compression wave from the void surface
variable	rad_vel atom (vx*(x-${x0})+vy*(y-${y0})+vz*(z-${z0}))/v_rad

#compute the average potential energy
#atoms on the void surface have energy > -2.6 eV
compute		potent_eng all pe/atom
fix		potent_eng_ave all ave/atom 1 500 500 c_potent_eng

dump		1 all cfg 500 growth.*.cfg id type xs ys zs v_rad_vel f_potent_eng_ave

fix		1 all nve

thermo_style	custom step temp pe ke etotal press
thermo		100

timestep	0.001

run		5000