• Understand biomolecular systems through their motions •Numerical integration of Newton's laws of motion — Model atoms as point masses — Compute forces on every atom based on current positions — Update atom velocities and positions in discrete time steps of a few femtoseconds • Force computation described by a model: the force field

Anton 3 is the newest member in a family of supercomputers specially designed for atomic-level simulation of molecules relevant to biology (e.g., DNA, proteins, and drug molecules). Anton 3 achieves order-of-magnitude improvements in time-to-solution over its predecessor, Anton 2 (the current state of the art), and is over 100-fold faster than any other currently available supercomputer, thereby enabling broad new avenues of research on critical questions in biology and drug discovery. This speedup means that a 512-node Anton 3 simulates a million atoms at over 100 microseconds per day. Furthermore, Anton 3 attains this performance while consuming an order of magnitude less energy per simulated microsecond than any other machine. Like its predecessors, Anton 3 was designed from the ground up around a new custom chip to best exploit the capabilities offered by new technologies. We present here the main architectural and algorithmic developments that were necessary to achieve such significant advances.

Anton 2 is a second-generation special-purpose supercomputer for molecular dynamics simulations that achieves significant gains in performance, programmability, and capacity compared to its predecessor, Anton 1. 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. A 512-node Anton 2 machine, currently in operation, is up to ten times faster than Anton 1 with the same number of nodes, greatly expanding the reach of all-atom bio molecular simulations. Anton 2 is the first platform to achieve simulation rates of multiple microseconds of physical time per day for systems with millions of atoms. Demonstrating strong scaling, the machine simulates a standard 23,558-atom benchmark system at a rate of 85 μs/day -- 180 times faster than any commodity hardware platform or general-purpose supercomputer.

Strong scaling of scientific applications on parallel architectures is increasingly limited by communication latency. This paper describes the techniques used to mitigate latency in Anton, a massively parallel special-purpose machine that accelerates molecular dynamics (MD) simulations by orders of magnitude compared with the previous state of the art. Achieving this speedup required a combination of hardware mechanisms and software constructs to reduce network latency, sender and receiver overhead, and synchronization costs. Key elements of Anton's approach, in addition to tightly integrated communication hardware, include formulating data transfer in terms of counted remote writes, leveraging fine-grained communication, and establishing fixed, optimized communication patterns. Anton delivers software-to-software inter-node latency significantly lower than any other large-scale parallel machine, and the total critical-path communication time for an Anton MD simulation is less than 4% that of the next fastest MD platform.

Anton is a recently completed special-purpose supercomputer designed for molecular dynamics (MD) simulations of biomolecular systems. The machine's specialized hardware dramatically increases the speed of MD calculations, making possible for the first time the simulation of biological molecules at an atomic level of detail for periods on the order of a millisecond---about two orders of magnitude beyond the previous state of the art. Anton is now running simulations on a timescale at which many critically important, but poorly understood phenomena are known to occur, allowing the observation of aspects of protein dynamics that were previously inaccessible to both computational and experimental study. Here, we report Anton's performance when executing actual MD simulations whose accuracy has been validated against both existing MD software and experimental observations. We also discuss the manner in which novel algorithms have been coordinated with Anton's co-designed, application-specific hardware to achieve these results.

Anton is a recently completed special-purpose supercomputer designed for molecular dynamics (MD) simulations of biomolecular systems. The machine's specialized hardware dramatically increases the speed of MD calculations, making possible for the first time the simulation of biological molecules at an atomic level of detail for periods on the order of a millisecond---about two orders of magnitude beyond the previous state of the art. Anton is now running simulations on a timescale at which many critically important, but poorly understood phenomena are known to occur, allowing the observation of aspects of protein dynamics that were previously inaccessible to both computational and experimental study. Here, we report Anton's performance when executing actual MD simulations whose accuracy has been validated against both existing MD software and experimental observations. We also discuss the manner in which novel algorithms have been coordinated with Anton's co-designed, application-specific hardware to achieve these results.

An effective special-purpose supercomputer for molecular dynamics (MD) requires much more than high-performance acceleration of computational kernels: such accelerators must be balanced with general-purpose computation and communication resources. Achieving this balance was a significant challenge in the design of Anton, a parallel machine that will accelerate MD simulations by several orders of magnitude. Anton executes its most computationally demanding calculations on a highly specialized, enormously parallel, but largely non-programmable high-throughput interaction subsystem (HTIS). Other elements of the simulation have a less uniform algorithmic structure, and may also change in response to future advances in physical models and simulation techniques. Such calculations are executed on Antonpsilas flexible subsystem, which combines programmability with the computational power required to avoid ldquoAmdahlpsilas Lawrdquo bottlenecks arising from the extremely high throughput of the HTIS. Antonpsilas flexible subsystem is a heterogeneous multiprocessor with 12 cores, each organized around a 128-bit data path. This subsystem includes hardware support for synchronization, data transfer and certain types of particle interactions, along with specialized instructions for geometric operations. All aspects of the flexible subsystem were designed specifically to accelerate MD simulations, and although it relies primarily on what may be regarded as ldquogeneral-purposerdquo processors, even this subsystem contains more application-specific features than many recently proposed ldquospecializedrdquo architectures.

One of the major design verification challenges in the development of Anton, a massively parallel special-purpose machine for molecular dynamics, was to provide evidence that computations spanning more than a quadrillion clock cycles will produce valid scientific results. Our verification methodology addressed this problem by using a hierarchy of RTL, architectural, and numerical simulations. Block- and chip-level RTL models were verified by means of extensive co-simulation with a detailed C++ architectural simulator, ensuring that the RTL models could perform the same molecular dynamics computations as the architectural simulator. The output of the architectural simulator was compared to a parallelized numerical simulator that produces bitwise identical results to Anton, and is fast enough to verify the long-term numerical stability of computations on Anton. These explicit couplings between adjacent levels of the simulation hierarchy created a continuous verification chain from molecular dynamics to individual logic gates.

The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macro-molecules could in principle provide answers to some of the most important currently outstanding questions in the fields of biology, chemistry and medicine. A wide range of biologically interesting phenomena, however, occur over time scales on the order of a millisecond--about three orders of magnitude beyond the duration of the longest current MD simulations.

We describe a technique for verifying that a hardware design correctly implements a protocol-level formal specification. Simulation steps are translated to protocol state transitions using a refinement map and then verified against the specification using a model checker. On the specification state space, the model checker collects coverage information and identifies states violating certain properties. It then generates protocol-level traces to these coverage gaps and error states. This technique was applied to the multiprocessing hardware of the Alpha 21364 microprocessor and the cache coherence protocol. We were able to generate an error trace which exercised a bug in the implementation that had not been discovered before a prototype was built.