-------------------------------------------------------------------------- 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: c433-102 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c433-102 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 385, in get_lattice_constant raise RuntimeError( RuntimeError: Lattice converged to a = 2.430826444444135 Angstroms and c = 2.1821846290716422 Angstroms (c/a = 0.897713). The model cutoff computed was 2.2000000012293843 Angstroms. Since a > model_cutoff, the minimization has converged to a state where there are no longer intralayer forces, indicating the lattice is unstable. Command exited with non-zero status 1 {"realtime":52.93,"usertime":77.49,"systime":129.96,"memmax":143624,"memavg":0}