-------------------------------------------------------------------------- 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: c469-133 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c469-133 Local device: hfi1_0 -------------------------------------------------------------------------- Traceback (most recent call last): File "../../td/LatticeConstantHexagonalEnergy__TD_942334626465_005/runner", line 458, in a, c, cohesive_energy = get_lattice_constant(symbol, model, maxiter=500) File "../../td/LatticeConstantHexagonalEnergy__TD_942334626465_005/runner", line 148, in get_lattice_constant atoms_interacting = kim_ase_utils.check_if_atoms_interacting( File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 399, in check_if_atoms_interacting return check_if_atoms_interacting_energy(model, symbols, etol) File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 324, in check_if_atoms_interacting_energy isolated_energy_per_atom[symbols[0]] = get_isolated_energy_per_atom( File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 220, in get_isolated_energy_per_atom energy_per_atom = single_atom.get_potential_energy() File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 731, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 709, in get_potential_energy energy = self.get_property('energy', 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 462, in propagate self.lmp.command('run %d' % n_steps) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 578, 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: Pair style bop requires system dimension of at least 25.20 (src/MANYBODY/pair_bop.cpp:197) Command exited with non-zero status 1 {"realtime":5.43,"usertime":8.74,"systime":19.55,"memmax":105676,"memavg":0}