-------------------------------------------------------------------------- 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 870, in _minimize_neldermead fxr = func(xr) 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 67, in energy raise RuntimeError("Attempted to evaluate energy at lattice spacing ({}) below " RuntimeError: Attempted to evaluate energy at lattice spacing ([-1.]) below the minimum allowed value (1.123114890136719). This may mean that the model does not possess close-range repulsive forces to prevent system collapse. During handling of the above exception, another exception occurred: 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 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":19.76,"usertime":19.75,"systime":35.22,"memmax":178568,"memavg":0}