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# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
python end_of_step_callback here """
from __future__ import print_function
from lammps import lammps
def end_of_step_callback(lmp):
L = lammps(ptr=lmp)
t = L.extract_global("ntimestep")
print("### END OF STEP ###", t)
def post_force_callback(lmp, v):
L = lammps(ptr=lmp)
t = L.extract_global("ntimestep")
print("### POST_FORCE ###", t)
"""
fix 1 all nve
fix 2 all python/invoke 50 end_of_step end_of_step_callback
fix 3 all python/invoke 50 post_force post_force_callback
#dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
thermo 50
run 250
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