Commit 34dbcf4f authored by Richard Berger's avatar Richard Berger
Browse files

Update example

parent 69854eab
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+11 −7
Original line number Diff line number Diff line
@@ -24,13 +24,17 @@ from lammps import lammps

def post_force_callback(lmp, v):
  try:
    import os
    pid = os.getpid()
    pid_prefix = "[{}] ".format(pid)

    L = lammps(ptr=lmp)
    t = L.extract_global("ntimestep", 0)
    print("### POST_FORCE ###", t)
    print(pid_prefix, "### POST_FORCE ###", t)

    #mylist = L.get_neighlist(0)
    mylist = L.find_pair_neighlist("lj/cut", request=0)
    print(mylist)
    print(pid_prefix, mylist)
    nlocal = L.extract_global("nlocal", 0)
    nghost = L.extract_global("nghost", 0)
    ntypes = L.extract_global("ntypes", 0)
@@ -41,18 +45,18 @@ def post_force_callback(lmp, v):
    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")
      print(pid_prefix, "- {}".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])
            print(pid_prefix, "    *  ", jatom, x[jatom], v[jatom], f[jatom])
        else:
            print("    * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
            print(pid_prefix, "    * [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
fix     3 all python/invoke 50 post_force post_force_callback

#dump		id all atom 1 dump.melt

@@ -65,4 +69,4 @@ fix 3 all python/invoke 1 post_force post_force_callback
#dump_modify	3 pad 3

thermo		1
run		1
run		100