forked from lijiext/lammps
73 lines
1.9 KiB
Plaintext
73 lines
1.9 KiB
Plaintext
# 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 2 0 2 0 2
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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 0.1 bin
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neigh_modify every 20 delay 0 check no
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python post_force_callback here """
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from __future__ import print_function
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from lammps import lammps
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def post_force_callback(lmp, v):
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try:
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import os
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pid = os.getpid()
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pid_prefix = "[{}] ".format(pid)
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L = lammps(ptr=lmp)
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t = L.extract_global("ntimestep", 0)
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print(pid_prefix, "### POST_FORCE ###", t)
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#mylist = L.get_neighlist(0)
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mylist = L.find_pair_neighlist("lj/cut", request=0)
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print(pid_prefix, mylist)
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nlocal = L.extract_global("nlocal", 0)
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nghost = L.extract_global("nghost", 0)
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ntypes = L.extract_global("ntypes", 0)
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mass = L.numpy.extract_atom_darray("mass", ntypes+1)
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atype = L.numpy.extract_atom_iarray("type", nlocal+nghost)
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x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3)
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v = L.numpy.extract_atom_darray("v", nlocal+nghost, dim=3)
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f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3)
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for iatom, numneigh, neighs in mylist:
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print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")
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for jatom in neighs:
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if jatom < nlocal:
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print(pid_prefix, " * ", jatom, x[jatom], v[jatom], f[jatom])
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else:
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print(pid_prefix, " * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
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except Exception as e:
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print(e)
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"""
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fix 1 all nve
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fix 3 all python/invoke 50 post_force post_force_callback
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#dump id all atom 1 dump.melt
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#dump 2 all image 1 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 1 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 1
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run 100
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