--------------------------------------------------------------------------
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:              c008
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c008
  Local device: mlx5_0
--------------------------------------------------------------------------
/usr/local/lib/python3.8/dist-packages/ase/atoms.py:967: VisibleDeprecationWarning: Use get_global_number_of_atoms() instead
  warnings.warn('Use get_global_number_of_atoms() instead',
Traceback (most recent call last):
  File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 564, in <module>
    main()
  File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 554, in main
    res = instance.getResults()
  File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 347, in getResults
    unrelaxedFormationEnergy, relaxedCellVector, relaxedFormationEnergy, relaxationVolume = self._getResultsForSize(size)
  File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 217, in _getResultsForSize
    tmpCellVector, tmpEnVacancy = fmin(
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 695, in fmin
    res = _minimize_neldermead(func, x0, args, callback=callback, **opts)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 870, in _minimize_neldermead
    fxr = func(xr)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 569, in function_wrapper
    fx = function(np.copy(x), *(wrapper_args + args))
  File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 172, in _getVFE
    enAtomsWithVacancy = atoms.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 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: Not enough space for bonds! total=268380 allocated=266856
 (src/REAXFF/reaxff_rese
Command exited with non-zero status 1

{"realtime":368.03,"usertime":3967.66,"systime":16368.94,"memmax":252332,"memavg":0}