Fig. 11: Computational performance benchmarks of molecular dynamics (MD) simulations.
From: Machine learning of charges and long-range interactions from energies and forces
Timing of MD simulations of bulk liquid water for different system sizes (N) using different Cartesian atomic cluster expansion (CACE) models with no message passing (T = 0) was performed on an NVIDIA L40S GPU. SR and LR denote short-range and long-range models. Both axes are shown on a logarithmic scale.
