--------------------------------------------------------------------------
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:              c017
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c017
  Local device: mlx5_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner", line 142, in <module>
    forces = atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, 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":3.30,"usertime":6.36,"systime":21.37,"memmax":175728,"memavg":0}