Traceback (most recent call last): File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 248, in results = bulkmodulus.results() File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 128, in results elastic_constants, info = hess(np.zeros(6, dtype=float)) File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 833, in __call__ return super(Hessdiag, self).__call__(np.atleast_1d(x), *args, **kwds) File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 317, in __call__ results = self._derivative(xi, args, kwds) File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 202, in _derivative_nonzero_order results = [diff(f, fxi, xi, h) for h in steps] File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 202, in results = [diff(f, fxi, xi, h) for h in steps] File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 963, in _central_even - f(x - ee[i, :] + ee[j, :]) File "/usr/local/lib/python3.8/dist-packages/numdifftools/core.py", line 266, in export_fun return fun(x, *args, **kwds) File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 92, in energy_from_strain res = minimize( File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_minimize.py", line 618, in minimize return _minimize_bfgs(fun, x0, args, jac, callback, **options) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/optimize.py", line 1235, in _minimize_bfgs _line_search_wolfe12(f, myfprime, xk, pk, gfk, File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/optimize.py", line 1005, in _line_search_wolfe12 ret = line_search_wolfe1(f, fprime, xk, pk, gfk, File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/linesearch.py", line 96, in line_search_wolfe1 stp, fval, old_fval = scalar_search_wolfe1( File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/linesearch.py", line 172, in scalar_search_wolfe1 phi1 = phi(stp) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/linesearch.py", line 84, in phi return f(xk + s*pk, *args) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 249, in fun self._update_fun() File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 233, in _update_fun self._update_fun_impl() File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 137, in update_fun self.f = fun_wrapped(self.x) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_differentiable_functions.py", line 134, in fun_wrapped return fun(np.copy(x), *args) File "../../td/ElasticConstantsCubic__TD_011862047401_006/runner", line 72, in get_energy_from_positions energy = self.slab.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/kim/kimmodel.py", line 287, in calculate self._update_neigh(atoms, self._species_map) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 436, in update self.build() File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 62, in myfunc return check_call(func, *args, **kwargs) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 54, in check_call return f(*args, **kwargs) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 355, in build return self.neigh.build( ValueError: cannot create std::vector larger than max_size() Command exited with non-zero status 1 {"realtime":11.51,"usertime":18.79,"systime":37.07,"memmax":82792,"memavg":0}