echo both
# ---------- Initialize Simulation --------------------- 
units           metal
newton          on
atom_style	atomic
dimension       3
boundary        s p p 

# ---------- Simulation Box -----------------------------
lattice         fcc   4.024845358
 region         allbox block  -20 20 -20 20 -20 20
 create_box     2 allbox
lattice         fcc   4.024845358    orient x 1 0 0 orient y 0 1 0 orient z 0 0 1   
region          right-Al  block 1 9 -10 10 -10 10
region          fixedlayerAl block 9 10 -10 10 -10 10
 mass            1     26.9820   
create_atoms    1     region right-Al
 lattice         fcc   3.615         orient x 1 0 0 orient y 0 1 0 orient z 0 0 1     
region          left-Cu  block  -9 -1 -10 10 -10 10
region          fixedlayerCu block -10 -9 -10 10 -10 10
mass            2     63.546    
create_atoms    2     region  left-Cu


group         allbox  region  allbox

group         right-Al   type 1

group         left-Cu    type 2
group        fixedlayerAl   type 3
 
group        fixedlayerCu    type 4
      
# ---------- Define Interatomic Potential --------------
pair_style     eam/alloy
pair_coeff  * * AlCu.eam.alloy Al Cu
neighbor        2.0 nsq

#--------------compute---------------------------------
velocity           all create 300.0 1234 rot yes dist uniform         

fix              1 all nvt temp 300.0 800.0 0.1
fix              2   right-Al move rotate 7.5 5.0 5.0 1.0 0.0 0.0 20.0
fix              3 left-Cu addforce 0.03 0.0 0.0
fix              4 fixedlayerAl setforce 0.0 0.0 0.0
fix              5 fixedlayerCu setforce 0.0 0.0 0.0
compute           a   allbox  msd
compute           b  right-Al  msd
compute           c   left-Cu  msd

#--------------run1---------------------------------
thermo             1000
thermo_style      custom step  vol etotal press  temp c_b[1] c_b[2] c_b[3] c_c[1] c_c[2] c_c[3] lx ly lz
thermo_modify      lost ignore
timestep          0.001
dump               1  allbox xyz 10 dump.xyz
run              2000

#--------------run2--------------------------------- 
unfix 2
unfix 3

fix              6 right-Al setforce 0.06 0.0 0.0

thermo_style      custom step  vol etotal press  temp c_b[1] c_b[2] c_b[3] c_c[1] c_c[2] c_c[3] lx ly lz pxx pyy pzz
thermo_modify      lost ignore

dump               2  allbox xyz 10 dump.xyz
run                5000