* Error (Neighbor List) : "Cell size too large. Check if you have partilces fly away." : 124: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 54, in check_call
    return f(*args, **kwargs)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 361, 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/ElasticConstantsCubic__TD_011862047401_006/runner", line 248, in <module>
    results = bulkmodulus.results()
  File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 128, in results
    elastic_constants, info = hess(np.zeros(6, dtype=float))
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 833, in __call__
    return super(Hessdiag, self).__call__(np.atleast_1d(x), *args, **kwds)
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 317, in __call__
    results = self._derivative(xi, args, kwds)
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 202, in _derivative_nonzero_order
    results = [diff(f, fxi, xi, h) for h in steps]
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 202, in <listcomp>
    results = [diff(f, fxi, xi, h) for h in steps]
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 963, in _central_even
    - f(x - ee[i, :] + ee[j, :])
  File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 266, in export_fun
    return fun(x, *args, **kwds)
  File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 92, in energy_from_strain
    res = minimize(
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_minimize.py", line 691, in minimize
    res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 1388, in _minimize_bfgs
    _line_search_wolfe12(f, myfprime, xk, pk, gfk,
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 1160, in _line_search_wolfe12
    ret = line_search_wolfe1(f, fprime, xk, pk, gfk,
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_linesearch.py", line 84, in line_search_wolfe1
    stp, fval, old_fval = scalar_search_wolfe1(
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_linesearch.py", line 160, in scalar_search_wolfe1
    phi1 = phi(stp)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_linesearch.py", line 75, in phi
    return f(xk + s*pk, *args)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 267, in fun
    self._update_fun()
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 251, in _update_fun
    self._update_fun_impl()
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 155, in update_fun
    self.f = fun_wrapped(self.x)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 137, in fun_wrapped
    fx = fun(np.copy(x), *args)
  File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 72, in get_energy_from_positions
    energy = self.slab.get_potential_energy()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 730, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 502, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimmodel.py", line 289, in calculate
    self._update_neigh(atoms, self._species_map)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 446, in update
    self.build()
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 63, in myfunc
    return check_call(func, *args, **kwargs)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 56, in check_call
    raise KimpyError(
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":13.02,"usertime":7.38,"systime":7.42,"memmax":153848,"memavg":0}