#@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@#
# ---------- Initialize Simulation --------------------- 
clear 
units metal 
dimension 3 
boundary p p p 
atom_style atomic 

# ---------- Create Atomistic Structure --------------------- 
lattice diamond 0.1
read_data output2.txt

group cu type 1 
group bottom_cu type 2
group upper_crack type 3
group lower_crack type 4  
group C type 5

displace_atoms C move 0.0 -3.05 0.0

fix b1 bottom_cu setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid eam/alloy soft 3.615
pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu Cu Cu Cu
pair_coeff 1 5 soft 10
pair_coeff 3 4 soft 10

neighbor 0.1 bin
neigh_modify delay 10 check yes
# ---------- Define Settings --------------------- 
compute eng1 all pe/atom 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz
dump 1 all xyz 10000 A_output1.xyz
min_style cg 
minimize 1e-15 1e-15 5000 5000
undump 1

write_restart restart.txt 

print "done 1"

#--------------------------------------------------------
displace_atoms C move 0.0 -0.55 0.0
fix b1 bottom_cu setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid eam/alloy soft 3.615
pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu Cu Cu Cu
pair_coeff 1 5 soft 10
pair_coeff 3 4 soft 10

neighbor 0.1 bin
neigh_modify delay 10 check yes
# ---------- Define Settings --------------------- 
compute eng2 all pe/atom 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz
dump 1 all xyz 10000 A_output2.xyz
min_style cg 
minimize 1e-15 1e-15 5000 5000
undump 1

#--------------------------------------------------------
displace_atoms C move 0.0 -0.55 0.0
fix b1 bottom_cu setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid eam/alloy soft 3.615
pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu Cu Cu Cu
pair_coeff 1 5 soft 10
pair_coeff 3 4 soft 10

neighbor 0.1 bin
neigh_modify delay 10 check yes

# ---------- Define Settings --------------------- 
compute eng3 all pe/atom 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz
dump 1 all xyz 10000 A_output3.xyz
min_style cg 
minimize 1e-15 1e-15 5000 5000
undump 1

#--------------------------------------------------------
displace_atoms C move 0.0 -0.55 0.0
fix b1 bottom_cu setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid eam/alloy soft 3.615
pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu Cu Cu Cu
pair_coeff 1 5 soft 10
pair_coeff 3 4 soft 10

neighbor 0.1 bin
neigh_modify delay 10 check yes
# ---------- Define Settings --------------------- 
compute eng4 all pe/atom 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz
dump 1 all xyz 10000 A_output4.xyz
min_style cg 
minimize 1e-15 1e-15 5000 5000
undump 1

#--------------------------------------------------------
displace_atoms C move 0.0 -0.55 0.0
fix b1 bottom_cu setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid eam/alloy soft 3.615
pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu Cu Cu Cu
pair_coeff 1 5 soft 10
pair_coeff 3 4 soft 10

neighbor 0.1 bin
neigh_modify delay 10 check yes
# ---------- Define Settings --------------------- 
compute eng5 all pe/atom 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz
dump 1 all xyz 10000 A_output5.xyz
min_style cg 
minimize 1e-15 1e-15 5000 5000
undump 1