Kevin J. Bowers

TL;DR: This work presents several new algorithms and implementation techniques that significantly accelerate parallel MD simulations compared with current state-of-the-art codes, including a novel parallel decomposition method and message-passing techniques that reduce communication requirements, as well as novel communication primitives that further reduce communication time.

TL;DR: A massively parallel machine called Anton is described, which should be capable of executing millisecond-scale classical MD simulations of such biomolecular systems and has been designed to use both novel parallel algorithms and special-purpose logic to dramatically accelerate those calculations that dominate the time required for a typical MD simulation.

TL;DR: In this article, Petaflop-scale simulations of the evolution of turbulent magnetic reconnection in a three-dimensional plasma indicate that it proceeds in a way that is dramatically different from classical theory.

TL;DR: VPIC has enabled previously intractable simulations in numerous areas of plasma physics, including magnetic reconnection and laser plasma interactions; next generation supercomputers like Roadrunner will enable further advances.

TL;DR: Anton's performance when executing actual MD simulations whose accuracy has been validated against both existing MD software and experimental observations is reported, allowing the observation of aspects of protein dynamics that were previously inaccessible to both computational and experimental study.