--------------------------------------------------------------------------
By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              pd-compute-3-40
  Local adapter:           qib0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   pd-compute-3-40
  Local device: qib0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 253, in <module>
    aopt, eopt, info = get_lattice_constant(
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 97, in get_lattice_constant
    atoms_interacting = kim_ase_utils.check_if_atoms_interacting(
  File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 399, in check_if_atoms_interacting
    return check_if_atoms_interacting_energy(model, symbols, etol)
  File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 324, in check_if_atoms_interacting_energy
    isolated_energy_per_atom[symbols[0]] = get_isolated_energy_per_atom(
  File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 220, in get_isolated_energy_per_atom
    energy_per_atom = single_atom.get_potential_energy()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 731, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  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 737, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate
    self.propagate(atoms, properties, system_changes, 0)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 462, in propagate
    self.lmp.command('run %d' % n_steps)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 578, in command
    self.lib.lammps_command(self.lmp,cmd)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__
    raise self.lmp._lammps_exception
Exception: ERROR: Pair style bop requires system dimension of at least 25.20 (src/MANYBODY/pair_bop.cpp:197)
Command exited with non-zero status 1

{"realtime":3.70,"usertime":1.32,"systime":2.69,"memmax":77604,"memavg":0}