units              lj
atom_style         full
neighbor           0.36 bin
neigh_modify       delay 2

pair_style         lj/cut 2.5

bond_style         fene
special_bonds    lj  0.0 1.0 1.0
read_data 0.0714_rho_Single_HET

pair_coeff         * * 1.0 1.0 2.5
bond_coeff        * 30.0 1.5 1.0 1.0
pair_modify        shift yes

timestep        0.010
reset_timestep 0


fix   1 all langevin 1.0 1.0 2.0 542305
fix   2 all press/berendsen iso 0.0 0.0 10.0
fix   3 all nve
thermo     100
thermo_style custom step temp pe etotal epair pxx pyy pzz lx ly lz
run 1000

unfix 2

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


# Perform Deformation
reset_timestep 0

variable srate_load equal 0.01
variable srate_unload equal "-v_srate_load / 2"

fix 4 all deform 1 x erate ${srate_load} y volume z volume
compute p all pressure thermo_temp
fix 5 all ave/time 4 25 100 c_p[1] c_p[2] c_p[3] c_p[4] c_p[5] c_p[6] file press.1

# Output stress strain data to file entitled Stress_Strain_10mu_Load_5mu_Unload.txt
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 Deformation1 all print 1000 "${p1} ${p2} ${p3} ${p4}" file Stress_Strain_10mu_Load_5mu_Unload.txt screen no
dump    1 all custom 1000 *_Monomer_Coordinates id type x y z ix iy iz

restart 1000 *_Load_Unload_Restart_File.restart
run    10000

unfix 4

fix 6 all deform 1 x erate ${srate_unload} y volume z volume

run    10000

write_data *_Strain_Rate_Pos10mu_Neg5mu.data