--------------------------------------------------------------------------
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:              c402-002
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c402-002
  Local device: hfi1_0
--------------------------------------------------------------------------
[c402-002.stampede2.tacc.utexas.edu:165278] mca_base_component_repository_open: unable to open mca_topo_treematch: /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_topo_treematch.so: failed to map segment from shared object (ignored)
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
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate
    self.propagate(atoms, properties, system_changes, 0)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 379, in propagate
    self.initialise_lammps(atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 657, in initialise_lammps
    self.lmp.command('boundary ' + self.lammpsbc(atoms))
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command
    self.lib.lammps_command(self.lmp,cmd)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__
    raise self.lmp._lammps_exception
Exception: ERROR: Boundary command after simulation box is defined (src/input.cpp:1366)
Command exited with non-zero status 1

{"realtime":20.04,"usertime":25.26,"systime":32.20,"memmax":119424,"memavg":0}