# Alumiiniumsilindri venitamine nii, et alumine ots on kinni. 
#
# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary	p	p	p
atom_style	atomic
variable latparam equal 4.05

# ----------------------- ATOM DEFINITION ----------------------------
lattice		fcc ${latparam}
variable scale equal 0.85
region		box block $(v_scale*(-10)) $(v_scale*(10)) $(v_scale*(-10)) $(v_scale*(10)) $(v_scale*(-20))    	$(v_scale*(20)) units lattice

create_box	1 box
region     	silinder cylinder z 0 0 $(2*v_scale)  $(-19*v_scale) $(14*v_scale) units lattice 
region		bottom cylinder z 0 0 $(2*v_scale) $(-20*v_scale) $(-19*v_scale) units lattice 

lattice 	fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms	1 region silinder
create_atoms 	1 region bottom
group silinder region silinder
group bottom region bottom






# ------------------------ FORCE FIELDS ------------------------------
pair_style	eam/alloy
pair_coeff	* * Al99.eam.alloy Al

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

######################################
# EQUILIBRATION
reset_timestep	0
timestep 0.001
velocity all create 300 4224 mom yes rot yes
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 "lz"
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}"

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

fix		1 silinder npt temp 300 300 1 x 0 0 1 y 0 0 1 drag 1
variable srate equal 1.0e10
variable srate1 equal "v_srate / 1.0e12"
fix		2 all deform 1 z erate ${srate1} units lattice 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 "(lz - 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_SC_100.def1.txt screen no

# Use cfg for AtomEye
dump 		1 all cfg 250 dump2.tensile_*.cfg id type xs ys zs c_csym c_peratom fx fy fz
dump_modify 1 element Al

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

run		24000

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