impact_in.in

# Nuwan Dewapriya (2021/05/19)
# ------------------------ INITIALIZATION ----------------------------
units 		real
boundary	p p p
atom_style	full


# ----------------- Interaction potential definition-----------------

processors * * 1
read_data 	"impact_data.data"
include         "impact_para.params"
kspace_style	pppm 1e-06


# -----------------To get rid of out-of-range-atoms error-----------------

neighbor        3.0 bin
neigh_modify    delay 0 every 1 check yes
comm_modify 	 mode multi cutoff/multi * 15.0


# ----------------- Minimize Section -----------------

min_style          cg
min_modify         dmax 0.4
minimize           1e-8 1e-10 20000 50000
reset_timestep     0


# -----------------------ATOM DEFINITION----------------

group slabs type 1 2 3 4 5 6 7 8 9 10 11 12 13
group bullet type 14

region pu_remain cylinder z 0 0 210 -100 40 units box
group pu_remain region pu_remain
group pu_delete subtract slabs pu_remain

region active_pu cylinder z 0 0 200 -50 40 units box
group active_pu region active_pu

group pu_only type 1 2 3 4 5 6 7 8 9 10 11
group al_slab type 12 13


# -----------------------EQUILIBRATION----------------

variable tstp equal 0.2
timestep ${tstp}
variable tdamp equal "v_tstp * 100"


fix	1 slabs  nve/limit 0.1
fix	2 slabs  langevin 300.0 300.0 ${tdamp} 90429997

thermo      1000

run 		300000

unfix 	1

delete_atoms 	group pu_delete bond yes compress yes

fix	1 active_pu nve

run 		300000
unfix 	2

# -----------------------VARIBLES----------------

variable       Dist_bull_x equal xcm(bullet,x)
variable       Dist_bull_y equal xcm(bullet,y)
variable       Dist_bull_z equal xcm(bullet,z)
variable       Velocity_bull_x equal vcm(bullet,x)
variable       Velocity_bull_y equal vcm(bullet,y)
variable       Velocity_bull_z equal vcm(bullet,z)

fix            2 all print 100 "${Dist_bull_x} ${Dist_bull_y} ${Dist_bull_z} ${Velocity_bull_x} ${Velocity_bull_y} ${Velocity_bull_z}" file bullet_z_v_data.dump screen no


# -----------------------IMPACT----------------

fix        3 bullet rigid single
velocity   bullet set 0 0 -0.004 sum no units box
dump       2 all atom 100000 impact_test_movie.lammpstrj
run 	   1000000