# Input file for uniaxial tensile loading of single crystal aluminum
# Mark Tschopp, November 2010

# ------------------------ INITIALIZATION ----------------------------
units 		real
dimension	3
boundary	p	p	p
atom_style	full
variable latparam equal 2.85

# ----------------------- ATOM DEFINITION ----------------------------
lattice		bcc ${latparam}
region		whole block 0 3 0 3 0 3
create_box	2 whole
lattice 	bcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms	2 region whole
create_atoms	1 single 0 0 1.1

mass 1 1.01
mass 2 55.85

# ------------------------ FORCE FIELDS ------------------------------

pair_style	reax/c NULL checkqeq no
pair_coeff	* * ffield.reax.Fe_O_C_H H Fe

# ------------------------- 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 10000
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 1.0e10
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_SC_100.def1.txt screen no

# Use cfg for AtomEye
#dump 		1 all cfg 250 dump.tensile_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz
#dump_modify 2 element H Fe

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

run		10000

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