/usr/local/lib/python3.8/dist-packages/ase/atoms.py:966: VisibleDeprecationWarning: Use get_global_number_of_atoms() instead warnings.warn('Use get_global_number_of_atoms() instead', Traceback (most recent call last): File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 564, in main() File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 554, in main res = instance.getResults() File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 347, in getResults unrelaxedFormationEnergy, relaxedCellVector, relaxedFormationEnergy, relaxationVolume = self._getResultsForSize(size) File "../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 217, in _getResultsForSize tmpCellVector, tmpEnVacancy = 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 877, in _minimize_neldermead fxe = func(xe) 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/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner", line 172, in _getVFE enAtomsWithVacancy = atoms.get_potential_energy() File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 730, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy return self.get_property(name, atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 502, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimmodel.py", line 289, in calculate self._update_neigh(atoms, self._species_map) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/neighborlist.py", line 446, in update self.build() File "/usr/local/lib/python3.8/dist-packages/ase/calculators/kim/kimpy_wrappers.py", line 63, 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 361, in build return self.neigh.build( MemoryError: std::bad_array_new_length Command exited with non-zero status 1 {"realtime":17998.92,"usertime":40036.69,"systime":3497.53,"memmax":139887684,"memavg":0}