--------------------------------------------------------------------------
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:              c026
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c026
  Local device: mlx5_0
--------------------------------------------------------------------------
/usr/local/lib/python3.8/dist-packages/ase/atoms.py:966: VisibleDeprecationWarning: Use get_global_number_of_atoms() instead
  warnings.warn('Use get_global_number_of_atoms() instead',

{"realtime":524.45,"usertime":2816.03,"systime":15870.49,"memmax":420280,"memavg":0}