* Error (Neighbor List) : "Collision of atoms 335 and 337. Their distance is 2.70141e-06.
" : 205:kimpy/neighlist/neighbor_list.cpp
Traceback (most recent call last):
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 24, in check_call
    return f(*args, **kwargs)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 346, in build
    return self.neigh.build(
RuntimeError: Cell size too large! (partilces fly away) or
Collision of atoms happened!

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 275, in <module>
    indices, energies, surfaceEnergyDict, calcTime, surfaceVectorDict, surfaceEnergyUnrelaxed, surfaceP0, surfaceP1 = sweepSurfaces(
  File "../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 66, in sweepSurfaces
    E_unrelaxed, E_relaxed, surf_lattice_vect, p0, p1 = getSurfaceEnergy(
  File "../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 127, in getSurfaceEnergy
    e_unrelaxed, e_relaxed, pos_unrelaxed, pos_relaxed = surface_energy(surf)
  File "/mmfs1/scratch/bwaters2/bwaters/job-4096cdcd-585f-4a27-b72f-48d92574a54b-007-846781f0-ba7f-46c8-b96d-267561137c19/TE_692192937218_004-and-MO_263593395744_000-1688067010/staged_job_files/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/surface.py", line 211, in surface_energy
    dyn.run(fmax=accuracy)
  File "/usr/local/lib/python3.8/dist-packages/ase/optimize/optimize.py", line 269, in run
    return Dynamics.run(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/optimize/optimize.py", line 156, in run
    for converged in Dynamics.irun(self):
  File "/usr/local/lib/python3.8/dist-packages/ase/optimize/optimize.py", line 143, in irun
    self.log()
  File "/usr/local/lib/python3.8/dist-packages/ase/optimize/optimize.py", line 283, in log
    forces = self.atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimmodel.py", line 258, in calculate
    self.update_neigh(atoms, self.species_map)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 425, in update
    self.build()
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 32, in myfunc
    return check_call(func, *args, **kwargs)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 26, in check_call
    raise KimpyError(f'Calling kimpy function "{f.__name__}" failed:\n  {str(e)}')
ase.calculators.kim.exceptions.KimpyError: Calling kimpy function "build" failed:
  Cell size too large! (partilces fly away) or
Collision of atoms happened!
Command exited with non-zero status 1

{"realtime":26.62,"usertime":20.03,"systime":4.76,"memmax":230624,"memavg":0}