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add harmonic/cut to python example folder. small tweaks to docs and examples

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This commit is contained in:
Axel Kohlmeyer
2022-03-18 17:58:30 -04:00
parent 6c6a6b7c64
commit a7fce6dc39
18 changed files with 1354 additions and 213 deletions
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44
examples/python/in.fix_python_invoke_neighlist
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@ -1,22 +1,22 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 2 0 2 0 2
create_box 1 box
create_atoms 1 box
mass 1 1.0
lattice fcc 0.8442
region box block 0 2 0 2 0 2
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 3.0 87287
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.1 bin
neighbor 0.1 bin
neigh_modify every 20 delay 0 check no
neigh_modify every 20 delay 0 check no
python post_force_callback here """
from __future__ import print_function
@ -55,18 +55,18 @@ def post_force_callback(lmp, v):
print(e)
"""
fix 1 all nve
fix 1 all nve
fix 3 all python/invoke 50 post_force post_force_callback
#dump id all atom 1 dump.melt
#dump id all atom 1 dump.melt
#dump 2 all image 1 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3
#dump 2 all image 1 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3
#dump 3 all movie 1 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
#dump 3 all movie 1 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
thermo 1
run 100
thermo 1
run 100