clear
units           metal

atom_style      atomic
boundary        p f f

# input configuration
# --------------------------------------------------
variable        configuration  string  "heat"
variable        tempstart  equal  300.0
variable        tempstop   equal  1200.0

read_data       ${configuration}.data
log             ${configuration}.log
mass            1       28.0855
mass            2       15.9994
group Si type 1
group O  type 2 

# Interaction
# --------------------------------------------------
pair_style      tersoff
pair_coeff * *  SiO.tersoff Si O  
neighbor        2.0 bin
neigh_modify    every 1 delay 40 check yes

# Settings
# --------------------------------------------------
timestep        0.25e-3 # [ps]

thermo          100
thermo_style custom step time temp ke pe etotal press pxx pyy pzz

velocity all create ${tempstart} 260220161

# --------------------------------------------------
# HEAT UP
# --------------------------------------------------
fix             1  all nve
fix             2  all langevin ${tempstart} ${tempstop} 0.025 250220162

dump            1  all custom 20000 ${configuration}.dump id element x y z vx vy vz 
dump_modify     1  sort id
dump_modify     1  element Si O

run    20000 
# --------------------------------------------------

# --------------------------------------------------
# EQUILIBRATE
# --------------------------------------------------
unfix           2
fix             2  all langevin ${tempstop} ${tempstop} 0.025 250220162

run    40000 
# --------------------------------------------------
