in.bulk

# Example script of bulk devitrification 2d-NPT simulation
# see C. Herrero et al. ( https://doi.org/10.48550/arXiv.2210.04775 ) for details

# parameters set

variable	Ti equal 0.035		# Initial glass temperature
variable        Ta equal 0.11		# Annealing temperature
variable	P equal 2.31052		# Pressure
variable	seed equal 4115699	# RNG seed

# problem setup

units           lj
atom_style      charge
atom_modify 	map array

dimension 	2

pair_style      lj/polysoftmd 2.03
read_data       Ti${Ti}.lmps		# initial glass config equlibrated with swap MC
pair_coeff      1 1 1.0 1.0 2.025 1.25 0.2

neighbor        0.3 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.01
reset_timestep  0

# perform NPT simulation with T=Ta

velocity 	all create ${Ti} ${seed}

fix             1 all npt temp ${Ta} ${Ta} 1.0 iso $P $P 1.0

dump		traj all xyz 10000000 bulk.xyz
dump_modify	traj sort id first yes pbc yes

thermo          10000000
thermo_style    custom step temp pe ke etotal press vol
thermo_modify   flush yes

restart         50000000 bulk.*.restart

run             200000000

write_data      bulk.end