--------------------------------------------------------------------------
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:              c421-133
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c421-133
  Local device: hfi1_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 147, in get_lattice_constant
    aopt_arr, eopt, iterations, funccalls, warnflag = opt.fmin(
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 695, in fmin
    res = _minimize_neldermead(func, x0, args, callback=callback, **opts)
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 845, in _minimize_neldermead
    fsim[k] = func(sim[k])
  File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 569, in function_wrapper
    fx = function(np.copy(x), *(wrapper_args + args))
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 73, in energy
    energy = atoms.get_potential_energy() - len(atoms) * isolated_energy_per_atom
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 730, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, 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 462, in propagate
    self.lmp.command('run %d' % n_steps)
  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 on proc 0: Trying to free the already free()'d pointer: list:three_bodies (src/REAXFF/reaxff_

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 253, in <module>
    aopt, eopt, info = get_lattice_constant(
  File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 166, in get_lattice_constant
    raise RuntimeError(
RuntimeError: Exceeded maximum of 10.0 for initial lattice constant guess for relaxation
Command exited with non-zero status 1

{"realtime":20.34,"usertime":22.08,"systime":42.00,"memmax":520036,"memavg":0}