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 "/work2/08773/bwaters/stampede2/bwaters/job-1b4c725f-75af-42d1-ac10-a9fbcad90d2b-007-73369838-5d11-49bf-9447-6b9235e5dbb8/TE_378149060769_004-and-MO_943864507178_000-1657843048/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 285, in log
    e = self.atoms.get_potential_energy(
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 728, in get_potential_energy
    energy = self._calc.get_potential_energy(
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 709, in get_potential_energy
    energy = self.get_property('energy', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 731, in get_property
    system_changes = self.check_state(atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimmodel.py", line 315, in check_state
    system_changes = compare_atoms(
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 96, in compare_atoms
    if not equal(getattr(atoms1, prop), getattr(atoms2, prop),
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 232, in equal
    return np.allclose(a, b, rtol=rtol, atol=atol)
  File "<__array_function__ internals>", line 5, in allclose
  File "/usr/local/lib/python3.8/dist-packages/numpy/core/numeric.py", line 2249, in allclose
    res = all(isclose(a, b, rtol=rtol, atol=atol, equal_nan=equal_nan))
  File "<__array_function__ internals>", line 5, in isclose
  File "/usr/local/lib/python3.8/dist-packages/numpy/core/numeric.py", line 2357, in isclose
    if all(xfin) and all(yfin):
  File "<__array_function__ internals>", line 5, in all
  File "/usr/local/lib/python3.8/dist-packages/numpy/core/fromnumeric.py", line 2367, in all
    @array_function_dispatch(_all_dispatcher)
  File "../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 229, in handler1
    raise Exception("first calculation took too long, aborting model-test pair")
Exception: first calculation took too long, aborting model-test pair
Command exited with non-zero status 1

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