Fig. 2. Aperiodic timings of an energy, charge and force call for cubic water clusters at a density of 1 g cm–3. The largest ∼60 Angstrom cube is 4× larger than the electrostatic cutoff. The slope of a log–log version of this curve is near unity, indicating the wall-time scaling of TensorMol. Inset figure: the cubic water cluster used for timing containing 1728 water molecules.
