--------------------------------------------------------------------------
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:              c021
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c021
  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',

{"realtime":803.86,"usertime":1980.87,"systime":14158.23,"memmax":267532,"memavg":0}