forked from lijiext/lammps
Update example
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@ -24,13 +24,17 @@ 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("### POST_FORCE ###", t)
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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(mylist)
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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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@ -41,18 +45,18 @@ def post_force_callback(lmp, v):
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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("- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")
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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(" * ", jatom, x[jatom], v[jatom], f[jatom])
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print(pid_prefix, " * ", jatom, x[jatom], v[jatom], f[jatom])
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else:
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print(" * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
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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 1 post_force post_force_callback
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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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@ -65,4 +69,4 @@ fix 3 all python/invoke 1 post_force post_force_callback
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#dump_modify 3 pad 3
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thermo 1
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run 1
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run 100
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