Douglas J. Ierardi

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: The architecture of Anton 2 is tailored for fine-grained event-driven operation, which improves performance by increasing the overlap of computation with communication, and also allows a wider range of algorithms to run efficiently, enabling many new software-based optimizations.

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.

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 is 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: This work presents a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostats and barostats to be applied infrequently and reduces software complexity and improves software modularity.