restart 10000 restart.*.equil
dimension       3
units           metal                       # Energy: eV Distance: Angstrom Mass: Kg Times: picosecond
atom_style      hybrid charge bond               # Classical particles
boundary        p p p
timestep        0.001                   # p = periodic, f= fixed
#创建底部CdTe模型
read_data CdTe-1.data 
replicate 3 3 12
bond_style harmonic
bond_coeff 1 380.0 2.86 
bond_coeff 2 5.0 2.740
group         Te type 1
group         Cd type 2
mass            1 127.6
mass            2 112.41
mass            3  127.6    #Te
mass            4  112.41   #Cd
#fix             3 all bond/create 2 3 3 2.74   12345
#fix             4 all bond/break  2 3 48279  
write_data total.data 
#创建上部C原子生成区域
region box block 0 19.698 0 19.698 0 39.396 units box 
region empty block 0 19.698 0 19.698 39.396 78.792 units box
group empty region empty
delete_atoms group empty
reset_atoms  id
#原子分组：底部固定部分和上部原子部分
region bot block 0 19.698 0 19.698 0 19.698 units box
group box region box
group bot region bot
group deposit subtract box bot
write_data total-1.data
#read_data Te2.data add append 
molecule        Te2 Te2.data  toff 2 boff 1
group           Te2 type 3
group           addatoms type 4
group           mygroup id 5 1
mass            3  127.6    #Te
mass            4  112.41   #Cd
write_data total-1.data
#力场设置
pair_style bop save
pair_coeff * * ../potentials/CdTe.bop.table  Te Cd Te Cd
comm_modify cutoff 15.7
#special_bonds lj/coul 1 1 1 
fix               2 all bond/break  1 1 3
#fix              1 all bond/create 1 1 2 2.8 1 
#近邻列表参数设置
neighbor 0.3 bin 
neigh_modify delay 1 check yes  
#轨迹文件输出设置
dump 1d all custom 10 dump.sputter id type x y z vx vy vz 
compute 1 box property/local batom1 batom2 btype
compute 2 box bond/local dist engpot force
dump 1 all local 1 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] c_2[3]
#屏幕输出信息设置
reset_timestep 0 
compute deposit deposit temp
thermo 10 
thermo_style custom step pe ke etotal c_deposit temp vol press 
#固定底部原子，防止在沉积过程中移动
velocity bot set 0 0 0
fix s1 bot setforce 0.0 0.0 0.0 
#能量最小化
min_style cg 
minimize 1e-5 1e-5 100000 100000
#温度初始化
velocity all create 600 39849 
#nvt系综下进行弛豫  
fix 10 all npt temp 600 600 0.1 aniso 0 0 1 
run 400000
change_box all boundary p p f
#沉积过程
#沉积原子类型为2，数量500个
region sput block 0 39.396 0 39.396 40 118.188 units box
fix 30 all deposit 320 4 500 95485 region sput near 1.2  vz -12.5 -13.5
fix 40 all deposit 160 2 500 12345 region sput near 1.2  vz -8.5  -9.5  mol Te2
#删除飞出box外的原子
thermo_modify lost ignore flush yes
run 1000