Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite

Abstract: Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and stability issues on traditional hardware preclude routine AIMD simulations for larger systems and longer timescales. We postulate that any practically useful AIMD simulation must generate a trajectory of a minimum 1000 MD steps a day on a moderate cloud resource. In this work, we implement a computing workflow that enables routine calculations at this throughput and demonstrate results for several non-trivial atomistic dynamical systems. In particular, we have employed the GPU implementation of the Quantum ESPRESSO code which we will show increases AIMD productivity compared to the CPU version. In order to take advantage of transient servers (which are more cost and energy effective compared to the stable servers), we have implemented automatic restart/continuation of the AIMD runs within the Schr\"odinger Materials Science Suite. Finally, to reduce simulation size and thus reduce compute time when modeling surfaces, we have implemented a wall potential constraint. Our benchmarks using several reactive systems (lithium anode surface/solvent interface, hydrogen diffusion in an iron grain boundary) show a significant speed up when running on a GPU-enabled transient server using our updated implementation.