Materials and Molecular Modeling at the Exascale

The transition to exascale computing will make possible simulations of unprecedented accuracy and complexity. We focus on materials and molecular modeling (MMM) aspiring to high fidelity, in silico experiments on complex systems of technological interest. This progress will present unprecedented challenges to the software used, especially how to exploit the huge degree of parallelism and the associated problems of creating effective workflows and data management on such platforms. Within the U.K.’s ExCALIBUR computing initiative, our U.K.-led MMM Design and Development Working Group has worked with the broad MMM community to identify high-priority applications that will drive future exascale software developments. We present an overview of selected case studies that pose new methodological challenges on exascale platforms and discuss the requirements, software challenges, and impact of each application area.