forked from lijiext/lammps
51 lines
1.0 KiB
Plaintext
51 lines
1.0 KiB
Plaintext
# 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", 0)
|
|
print("### END OF STEP ###", t)
|
|
|
|
def post_force_callback(lmp, v):
|
|
L = lammps(ptr=lmp)
|
|
t = L.extract_global("ntimestep", 0)
|
|
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
|