--------------------------------------------------------------------------
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:              c403-043
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c403-043
  Local device: hfi1_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 156, in <module>
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 404, in propagate
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 298, in set_cell
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__
Exception: ERROR on proc 0: Failed to allocate 555416 bytes for array pair:potqn (src/memory.cpp:66)
Last comm
Command exited with non-zero status 1

{"realtime":92207.93,"usertime":95480.82,"systime":13197.58,"memmax":71688240,"memavg":0}