# 3d Lennard-Jones melt

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

velocity	all create 3.0 87287

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.1 bin

neigh_modify	every 20 delay 0 check no

python         post_force_callback here """
from __future__ import print_function
from lammps import lammps

def post_force_callback(lmp, v):
  try:
    L = lammps(ptr=lmp)
    t = L.extract_global("ntimestep", 0)
    print("### POST_FORCE ###", t)

    #mylist = L.get_neighlist(0)
    mylist = L.find_pair_neighlist("lj/cut", request=0)
    print(mylist)
    nlocal = L.extract_global("nlocal", 0)
    nghost = L.extract_global("nghost", 0)
    ntypes = L.extract_global("ntypes", 0)
    mass = L.numpy.extract_atom_darray("mass", ntypes+1)
    atype = L.numpy.extract_atom_iarray("type", nlocal+nghost)
    x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3)
    v = L.numpy.extract_atom_darray("v", nlocal+nghost, dim=3)
    f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3)

    for iatom, numneigh, neighs in mylist:
      print("- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ",  numneigh, "Neighbors")
      for jatom in neighs:
        if jatom < nlocal:
            print("    *  ", jatom, x[jatom], v[jatom], f[jatom])
        else:
            print("    * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
  except Exception as e:
    print(e)
"""

fix		1 all nve
fix     3 all python/invoke 1 post_force post_force_callback

#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		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		1