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