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-0e67fd94-b799-4d01-b18e-50519d51b39b-007-3a23fa8f-4785-42e8-a910-d71291854f3b/TE_761372278666_004-and-MO_971738391444_000-1657581513/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 299, in calculate
    forces = self._assemble_padding_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimmodel.py", line 351, in _assemble_padding_forces
    total_forces[org_index] += f
  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

{"realtime":3605.35,"usertime":3609.21,"systime":35.74,"memmax":223864,"memavg":0}