in.test

# Annealing of Fe2O3 nanoparticles

log             log.test
units           metal
boundary        p p p
atom_style      charge
include         in.parameters
variable        etol_minimize equal 0.0
variable        ftol_minimize equal 1e-11
variable        maxiter_minimize equal 100000000
variable        maxeval_minimize equal 10000000000
variable        seed equal 123456

read_data       combined_spheres.lmp

# Buckingham parameters for Fe2O3 Potentials: 
# (Liu et al., 2020) https://doi.org/10.1016/j.powtec.2020.03.043
pair_style      buck/coul/long/cs 12.0
kspace_style    ewald   1.0e-6
pair_coeff      1 2     62775.704   0.165   32.055      # Fe-O
pair_coeff      2 2     3834.644    0.305   123.029     #  O-O
pair_coeff      1 1     2500.943    0.029   6.383       # Fe-Fe
mass            1       55.84500000                     # Fe
mass            2       15.99900000                     # O

set             type    1           charge  1.311
set             type    2           charge -0.874

thermo          1
# thermo_style    custom step etotal epair evdwl ecoul elong ebond press
thermo_style    custom step etotal temp press

neigh_modify    every 1 delay 0 check yes
# dump            minimization all custom 100 data/relax_disl.*.dump.gz id type x y z
# dump_modify     minimization first no format float %23.17e

minimize	    ${etol_minimize} ${ftol_minimize} ${maxiter_minimize} ${maxeval_minimize}

reset_timestep  0
write_dump      all atom dump/relaxed.dump.gz

# read_dump       relaxed_disl.dump.gz 0 x y z box yes replace yes

log             log.md.npt

compute         mdtemp all temp
compute_modify  mdtemp dynamic/dof yes
velocity        all create ${temp} ${seed} dist gaussian
fix             mom all momentum 1 linear 1 1 1 angular
fix             mynvt all nvt temp ${temp} ${temp} 1 # iso 0 0 10
fix_modify      mynvt temp mdtemp

dump            1 all custom 100 dump/md.nvt.*.dump.gz id type x y z
thermo          1

run             ${mdstep}