kimpy Error: Cell size12050 x 12050 x 12050? You thinks me a bit ambitious. Check if you have particles at 1e10. Attempting to proceed... Traceback (most recent call last): File "/disk2/worker/repository/td/VacancyFormationMigration__TD_554849987965_000/runner", line 363, in main() File "/disk2/worker/repository/td/VacancyFormationMigration__TD_554849987965_000/runner", line 353, in main res = instance.getResults() File "/disk2/worker/repository/td/VacancyFormationMigration__TD_554849987965_000/runner", line 252, in getResults migrationEnergy, formationEnergy = self._getResultsForSize(size) File "/disk2/worker/repository/td/VacancyFormationMigration__TD_554849987965_000/runner", line 133, in _getResultsForSize minimizer.run(fmax = C.MDMIN_TOL, steps = C.MDMIN_MAX_STEPS) File "/usr/local/lib/python2.7/dist-packages/ase/optimize/optimize.py", line 174, in run f = self.atoms.get_forces() File "/usr/local/lib/python2.7/dist-packages/ase/neb.py", line 159, in get_forces energies[i] = images[i].get_potential_energy() File "/usr/local/lib/python2.7/dist-packages/ase/atoms.py", line 681, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 414, in get_potential_energy energy = self.get_property('energy', atoms) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 459, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python2.7/dist-packages/kimpy/calculator.py", line 297, in calculate self.update_kim_and_neigh(atoms) File "/usr/local/lib/python2.7/dist-packages/kimpy/calculator.py", line 210, in update_kim_and_neigh self.padding_need_neigh) MemoryError: std::bad_alloc Command exited with non-zero status 1 {"usertime":2.52,"memmax":128220,"memavg":0}