units		si
#boundary        p p p
boundary       p p p
atom_style      peri
atom_modify	map array
neighbor        0.0010 bin

# small target

lattice         sc 0.0005
#region target block 0 0.015 0 0.05 0 0.015 units box 
#region target block 0 0.015 0 0.015 0 0.05 units box 
region target block 0 0.06 0 0.025 0 0.025 units box 
create_box      1 target
create_atoms    1 region target

pair_style      peri/pmb
pair_coeff      * * 1.6863e22 0.0015001 0.0005 0.25
set             group all density 2400
set             group all volume 1.25e-10
#velocity        all set 0.0 0.0 0.0 sum no units box

# 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 2 second (assuming 2 s timestep)
run 2000
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 0.02
# "Convert in to pico second" "variable srate1 equal "v_srate / 1.0e12"
#variable srate1 equal "v_srate / 1"
#fix		2 all deform 1 z erate 0.02 units box 
#fix		2 all deform 1 x erate ${srate1} units box remap x
fix		2 all deform 1 x erate 0.02 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 MPa
variable strain equal "(lx - v_L0)/v_L0"
variable p1 equal "v_strain"
variable p2 equal "-pxx"
variable p3 equal "-pyy"
variable p4 equal "-pzz"
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file PMB.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 1 element Al

# Display thermo
thermo 	500
#thermo_style	custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
#thermo_style	custom step v_strain temp pxx pyy pzz ke pe press
thermo_style	custom step temp pxx pyy pzz ke pe press

run		6000

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