-------------------------------------------------------------------------- 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: c002 Local adapter: mlx5_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c002 Local device: mlx5_0 -------------------------------------------------------------------------- Traceback (most recent call last): File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 253, in aopt, eopt, info = get_lattice_constant( File "../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner", line 108, in get_lattice_constant cutoff = kim_ase_utils.get_model_energy_cutoff(model, symbols=[symbol, symbol]) File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 666, in get_model_energy_cutoff raise KIMASEError( kim_python_utils.ase.core.KIMASEError: Exceeded limit on upper bracket when determining cutoff search range Command exited with non-zero status 1 {"realtime":2.45,"usertime":3.50,"systime":14.75,"memmax":121912,"memavg":0}