--------------------------------------------------------------------------
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:              pd-compute-3-40
  Local adapter:           qib0
  Local port:              1

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

  Local host:   pd-compute-3-40
  Local device: qib0
--------------------------------------------------------------------------
Error: Isolated atom energy parsed from LAMMPS is not numerical.  Check the LAMMPS log for errors.  Exiting...
Command exited with non-zero status 1

{"realtime":1.11,"usertime":0.12,"systime":0.41,"memmax":37020,"memavg":0}