MSPA-MCS: Data-Driven Parallelization of Time in Molecular Dynamics Simulations

Conventional parallelization strategies do not scale well when the computational effort arises from the need to simulate to long time spans, rather than from large state space. Molecular Dynamics simulations constitute an important class of applications where this proves to be a bottleneck. The investigators develop a new approach to parallelization of Molecular Dynamics, which is based on the observation that simulations typically occur in a context rich in data from other related simulations. They use such data to parallelize the time domain, which yields a more scalable algorithm. This approach is based on the observation that long time-spans are often encountered in simulations with multiple time scales. The fine scales are responsible for the large computational effort. However, the important contribution of the fine-scales is often to the effect they have on the coarse scale. The investigators use reduced order modeling to identify important coarse scale effects. They use clustering and machine learning to dynamically determine the relationship between the simulation being performed and prior data. They use ODE and controls theory for stability analysis, uncertainty estimation, and system identification. The investigators validate their techniques using a variety of realistic applications in nano and bio-nano materials. The importance of the applications chosen arises from the fact that materials have historically played a pivotal role in human progress. An indication of their importance lies in the fact that eras of human progress, such as the iron age and the bronze age, are named after the materials that contributed to such progress. Nano and bio-nano materials, designed based on fundamental understanding at the atomic scale, promise yet another revolution, leading to products such as fuel efficient cars, disaster resistant structures, and new ways of treating diseases. The investigators' techniques remove an important impediment to such developments. Furthermore, the students involved obtain training in interdisciplinary research. Inclusion of a collaborator with a joint appointment at an HBCU ensures that under-represented students too benefit from this work.