units metal

boundary p p f

atom_style atomic

read_data dd

mass 1 26.9
mass 2 14.01
mass 3 69.72

pair_style sw
pair_coeff * * GaNAl.sw  Ga N Al 

region r_fix block INF INF INF INF INF 3.11135 units box

region r_middle block INF INF INF INF 4 24  units box
group g_middle dynamic all region r_middle
region r_surface block INF INF INF INF 24 29 units box
group g_surface dynamic all region r_surface
region r_adatom block 0.0 46.65 0.0 80.8 29 EDGE
group g_adatom dynamic all region r_adatom

#region r_deposition block INF INF INF INF 24 109  units box
#group g_deposition  region r_deposition

group g_depo type 1 2 3

group g_fix region r_fix

#group film subtract g_depo g_deposition g_middle
compute AlN_temp g_middle temp

#compute_modify AlN_temp dynamic yes
variable dz2 equal "90+step*0.000004"
fix muro all wall/reflect zhi v_dz2

velocity all create 1000.0 4928459 rot yes dist gaussian

#fix 10 g_deposition nve
fix 10 g_surface nve
fix 11 g_adatom nve

fix 3 g_middle nvt temp 1000 1000 0.1
fix 2 g_fix setforce 0.0 0.0 0.0

fix 12 g_middle temp/rescale 100 1000 1000 1.0 1.0

fix 6 g_depo deposit 8000 2 2500 67546 region  r_adatom  vz -15.29 -15.29 units box
fix 7 g_depo deposit 3000 1 6667 69546 region r_adatom  vz -11.22 -11.22 units box
fix 8 g_depo deposit  5000 3 4000 70546 region  r_adatom vz -6.9 -6.9 units box
variable v4 equal count(g_adatom)


thermo 1000
thermo_style custom step temp etotal v_v4 
#thermo_modify temp AlN_temp lost ignore norm yes

#dump depoGaN all atom 2000 dump.depoGaN
thermo_modify lost ignore flush yes
dump depoGaN all atom 2000 dump.depoGaN
restart 200000 file.restart
run 20000000

unfix 6

unfix 7
unfix 8
unfix 3
min_style cg
minimize 1.0e-15 1.0e-15 1000 10000
dump depoGaN1 all atom 2000 dump.depoGaN1
run 5000000