This is the poster and lightning talk slide for 2022 CSSI PI Meeting. The goal of this project is to create a capability and a software package (named SciMem) that will enable high performance multi-scale simulation on big memory platforms. By designing SciMem as a library, we expect to bring a significant performance improvement for certain larger-scale multi-scale simulations widely applied in the fields of computational chemistry, fluid physics and material science, i.e., quantum mechanical/molecular mechanical-based molecular dynamics (MD) simulations.

{"references": ["Deng, Tushar, Bravo, Ghoshal, Karniadakis and Li, Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale. J. Fluid Mech., 2022. 942: A29.", "Xie, Dong, Liu, Peng, Ma and Li, MD-HM: memoization-based molecular dynamics simulations on big memory system, Proc. Int. Conf. Supercomput., 2021, Pages 215-226."]}

CSSI Award #2104116, #2103967.