# Input file for tensile loading of aluminum 7075 alloy


# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary	p	p	p
atom_style	atomic


# ----------------------- ATOM DEFINITION ----------------------------
lattice		fcc 4.05
region		whole block 0 20 0 20 0 20 units lattice side in
create_box	5 whole




lattice 	fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1


create_atoms	1 region whole 

region inside block 4.05 76.95 4.05 76.95 4.05 76.95
set region inside type/fraction 2 0.06 12345 type/fraction 3 0.021 12345 type/fraction 4 0.015 12345 type/fraction 5 0.005 12345


# ------------------------ FORCE FIELDS ------------------------------
pair_style	meam



pair_coeff	* *   MgAlZnCuSi.library.meam Mg Al Zn Cu Si MgAlZn.parameter.meam Al Zn Mg





# ------------------------- SETTINGS ---------------------------------
compute csym all centro/atom fcc
compute peratom all pe/atom 

######################################
# EQUILIBRATION
reset_timestep	0
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 

# Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz pe temp

# Run for at least 10 picosecond (assuming 1 fs timestep)
run 20000
unfix 1

# Store final cell length for strain calculations
variable tmp equal "lx"
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}"

######################################
# DEFORMATION
reset_timestep	0

fix		1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable srate equal 5.0e7
variable srate1 equal "v_srate / 1.0e12"
fix		2 all deform 1 x erate ${srate1} units box remap x

# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in GPa
variable strain equal "(lx - v_L0)/v_L0"
variable p1 equal "v_strain"
variable p2 equal "-pxx/10000"
variable p3 equal "-pyy/10000"
variable p4 equal "-pzz/10000"
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_7075_1_100.def1.txt screen no

# Use cfg for AtomEye
dump 1 all custom 250 Al_7075_1.dump id type xs ys zs c_csym c_peratom fx fy fz 


# Display thermo
thermo 	1000
thermo_style	custom step v_strain temp v_p2 v_p3 v_p4 ke pe press

run		20000

######################################
# SIMULATION DONE
print "All done"