Indenter simulation in 3D

I’m trying to calculate the hardness of a High-Entropy Alloy using a 3D indenter simulation. I tried modifying the LAMMPS 2D indenter code but it isn’t working as intended. Dump files show a terribly distorted structure which doesn’t resemble indentation. Here’s the code:

dimension	3
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		fcc 1.2207
region		box block 0 20 0 10 -0.25 0.25
create_box	5 box
variable 	fFe equal 23.81
variable	fNi equal 23.81
variable 	fCr equal 23.81
variable 	fCo equal 23.81
variable 	fAl equal 4.760
create_atoms 1 region box
set type 1 type/fraction 2 $((v_fNi+v_fCr+v_fCo+v_fAl)/100.0) 9998
set type 2 type/fraction 3 $((v_fCr+v_fCo+v_fAl)/(v_fNi+v_fCr+v_fCo+v_fAl)) 1763
set type 3 type/fraction 4 $((v_fCo+v_fAl)/(v_fCr+v_fCo+v_fAl)) 6008
set type 4 type/fraction 5 $((v_fAl)/(v_fCo+v_fAl)) 8924

mass		1 1.0
mass		2 1.0
mass 		3 1.0
mass 		4 1.0
mass 		5 1.0

# LJ potentials

pair_style	eam/alloy
pair_coeff	* * Al5.eam.alloy Fe Ni Cr Co Al

# define groups

region	        1 block INF INF INF 1.25 INF INF
group		lower region 1
group		mobile subtract all lower
set		group lower type 2

# initial velocities

compute	  	new mobile temp
velocity	mobile create 0.2 482748 temp new
fix		1 all nve
fix		2 lower setforce 0.0 0.0 0.0
fix		3 all temp/rescale 100 0.1 0.1 0.01 0.1

# run with indenter

timestep	0.003
variable	k equal 1000.0/(xlat*zlat)
variable        y equal "13.0*ylat - step*dt*0.02*ylat"

fix		4 all indent $k sphere 10 v_y 0 5.0


thermo		1000
thermo_modify	temp new

dump		1 all atom 250 dump.indent

dump		2 all image 1000 image.*.jpg type type &
		zoom 1.6 adiam 1.5
dump_modify	1 pad 5

run		30000

# run without indenter

unfix           4
run		30000

Any help would be greatly appreciated.

Are you certain that your .eam file is correct for your units setting (lj by default) and mass (all 1.0)? If you remove the indenter fix, does the equilibrium result look correct for your alloy?

Sorry for being so late. I worked around this problem… but currently facing another issue. Can you please have a look? 3D indenter - loading, holding and unloading