--------------------------------------------------------------------------
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:              c425-003
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c425-003
  Local device: hfi1_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 161, in <module>
    [get_isolated_energy_per_atom(modelname,sym) for sym in atoms.get_chemical_symbols()]
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 161, in <listcomp>
    [get_isolated_energy_per_atom(modelname,sym) for sym in atoms.get_chemical_symbols()]
  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 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 500, 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 581, 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 on proc 0: Failed to allocate 468048 bytes for array pair:u2r (src/memory.cpp:66)
Last comman
Command exited with non-zero status 1

{"realtime":61.36,"usertime":152.94,"systime":522.32,"memmax":296516,"memavg":0}