Preparing for Exascale: Co-Design, Trinity and ECP Application Development for Materials Science

Tim Germann, Los Alamos National Laboratory
Wed. 1:45 – 2:30pm

tim-germannComputational materials scientists have been among the earliest and heaviest users of leadership-class supercomputers. Over the past several decades, increases in computational power and advances in algorithms have allowed nonequilibrium molecular dynamics simulations to be applied to increasingly complex phenomena, including the response of materials to extreme mechanical and radiation environments. Today’s petascale simulations on platforms such as Sequoia and Trinity may involve billions of atoms, reach timescales of milliseconds, or model the interatomic interactions with quantum chemical accuracy. Future exascale simulations will require various combinations in this accuracy-length-time (ALT) space. I will describe the role of molecular dynamics algorithms in application-driven computational co-design within the recently completed multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx), which worked to establish the relationships between algorithms, software stacks, and computer architectures needed to enable exascale-ready materials science application codes within the next decade. I will also discuss the role of molecular dynamics simulation in LANL-led application development and co-design projects within the U.S. Department of Energy’s newly launched Exascale Computing Project (ECP).

Tim Germann, Los Alamos National Laboratory