--------------------------------------------------------------------------
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/VacancyFormationMigration__TD_554849987965_001/runner", line 365, in <module>
    main()
  File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 355, in main
    res = instance.getResults()
  File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 254, in getResults
    migrationEnergy, formationEnergy = self._getResultsForSize(size)
  File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 144, in _getResultsForSize
    xmax = fmin(f, x[int(C.NEB_POINTS / 2 + 1)], ftol = C.FMIN_FTOL)
  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 "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_polyint.py", line 80, in __call__
    y = self._evaluate(x)
  File "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_interpolate.py", line 752, in _evaluate
    below_bounds, above_bounds = self._check_bounds(x_new)
  File "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_interpolate.py", line 786, in _check_bounds
    raise ValueError("A value ({}) in x_new is above "
ValueError: A value (23.650000000000055) in x_new is above the interpolation range's maximum value (21).
Command exited with non-zero status 1

{"realtime":145.57,"usertime":1107.82,"systime":5355.61,"memmax":602900,"memavg":0}