--------------------------------------------------------------------------
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:              c415-032
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c415-032
  Local device: hfi1_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/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 391, in <module>
    f.write(template.render(**results))
  File "/usr/local/lib/python3.8/dist-packages/jinja2/environment.py", line 1301, in render
    self.environment.handle_exception()
  File "/usr/local/lib/python3.8/dist-packages/jinja2/environment.py", line 936, in handle_exception
    raise rewrite_traceback_stack(source=source)
  File "/work2/08773/bwaters/stampede2/bwaters/job-86b4065f-800c-48b7-a6ef-9ada7d14e5eb-007-197c4b1c-f8cb-4770-be7c-f0aa6433d62d/TE_336897536534_004-and-SM_682749584055_000-1688067008/staged_job_files/repository/te/SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_004/results.edn.tpl", line 6, in top-level template code
    "source-value"  ["@<crystal_structure>@"]
jinja2.exceptions.UndefinedError: 'crystal_structure' is undefined
Command exited with non-zero status 1

{"realtime":3998.66,"usertime":49333.13,"systime":201326.46,"memmax":257232,"memavg":0}