--------------------------------------------------------------------------
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:              c015
  Local adapter:           mlx5_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There is at least non-excluded one OpenFabrics device found,
but there are no active ports detected (or Open MPI was unable to use
them).  This is most certainly not what you wanted.  Check your
cables, subnet manager configuration, etc.  The openib BTL will be
ignored for this job.

  Local host: c015
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 156, in <module>
    forces = atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces
    forces = self._calc.get_forces(self)
  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":5.13,"usertime":5.76,"systime":11.83,"memmax":132840,"memavg":0}