# Input file for uniaxial tensile loading of single crystal aluminum
# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary	p	p	p
atom_style	atomic
variable latparam equal 4.05

# ----------------------- ATOM DEFINITION ----------------------------
lattice		fcc ${latparam}
region		whole block 0 100 0 100 0 100 units box
create_box	1 whole

region      upper prism INF INF INF INF INF INF 0 0 0 units box
lattice 	fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms	1 region upper

# ------------------------ 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 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 25000
unfix 1

# Store final cell length for strain calculations
variable tmpx equal "lx"
variable tmpy equal "ly"
variable tmpz equal "lz"
variable Lx0 equal ${tmpx}
variable Ly0 equal ${tmpy}
variable Lz0 equal ${tmpz}
print "Initial Length, L0: ${Lx0}"

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

fix		1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable A equal 10
variable Tp equal 250
fix		2 all deform 1 x wiggle ${A} ${Tp} units box remap x
#fix		3 all deform 1 y wiggle ${A} 1 units box remap x
#fix		4 all deform 1 z wiggle ${A} 1 units box remap x

# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10 [MPa]
# p2, p3, p4 are in GPa
variable lxx equal "lx"
variable sx equal "(lx - v_Lx0)/v_Lx0"
variable sy equal "(ly - v_Ly0)/v_Ly0"
variable sz equal "(lz - v_Lz0)/v_Lz0"
variable px equal "-pxx/10"
variable py equal "-pyy/10"
variable pz equal "-pzz/10"
fix def1 all print 10 "${lxx} ${sx} ${px} ${sy} ${py} ${sz} ${pz}" file Orient001Al.txt screen no

# Use cfg for AtomEye
dump 		1 all cfg 100 dump.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 temp  ke pe press

run		2500

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