Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Simulating the weak death of the neutron in a femtoscale universe with near-Exascale computing

The fundamental particle theory called Quantum Chromodynamics (QCD) dictates everything about protons and neutrons, from their intrinsic properties to interactions that bind them into atomic nuclei. Quantities that cannot be fully resolved through experiment, such as the neutron lifetime (whose precise value is important for the existence of light-atomic elements that make the sun shine and life possible), may be understood through numerical solutions to QCD. We directly solve QCD using Lattice Gauge Theory and calculate nuclear observables such as neutron lifetime. We have developed an improved algorithm that exponentially decreases the time-to solution and applied it on the new CORAL supercomputers, Sierra and Summit. We use run-time autotuning to distribute GPU resources, achieving 20% performance at low node count. We also developed optimal application mapping through a job manager, which allows CPU and GPU jobs to be interleaved, yielding 15% of peak performance when deployed across large fractions of CORAL.Comment: 2018 Gordon Bell Finalist: 9 pages, 9 figures; v2: fixed 2 typos and appended acknowledgement

Parallel Algorithm for Solving Kepler's Equation on Graphics Processing Units: Application to Analysis of Doppler Exoplanet Searches

[Abridged] We present the results of a highly parallel Kepler equation solver using the Graphics Processing Unit (GPU) on a commercial nVidia GeForce 280GTX and the "Compute Unified Device Architecture" programming environment. We apply this to evaluate a goodness-of-fit statistic (e.g., chi^2) for Doppler observations of stars potentially harboring multiple planetary companions (assuming negligible planet-planet interactions). We tested multiple implementations using single precision, double precision, pairs of single precision, and mixed precision arithmetic. We find that the vast majority of computations can be performed using single precision arithmetic, with selective use of compensated summation for increased precision. However, standard single precision is not adequate for calculating the mean anomaly from the time of observation and orbital period when evaluating the goodness-of-fit for real planetary systems and observational data sets. Using all double precision, our GPU code outperforms a similar code using a modern CPU by a factor of over 60. Using mixed-precision, our GPU code provides a speed-up factor of over 600, when evaluating N_sys > 1024 models planetary systems each containing N_pl = 4 planets and assuming N_obs = 256 observations of each system. We conclude that modern GPUs also offer a powerful tool for repeatedly evaluating Kepler's equation and a goodness-of-fit statistic for orbital models when presented with a large parameter space.Comment: 19 pages, to appear in New Astronom

PyFR: An Open Source Framework for Solving Advection-Diffusion Type Problems on Streaming Architectures using the Flux Reconstruction Approach

High-order numerical methods for unstructured grids combine the superior accuracy of high-order spectral or finite difference methods with the geometric flexibility of low-order finite volume or finite element schemes. The Flux Reconstruction (FR) approach unifies various high-order schemes for unstructured grids within a single framework. Additionally, the FR approach exhibits a significant degree of element locality, and is thus able to run efficiently on modern streaming architectures, such as Graphical Processing Units (GPUs). The aforementioned properties of FR mean it offers a promising route to performing affordable, and hence industrially relevant, scale-resolving simulations of hitherto intractable unsteady flows within the vicinity of real-world engineering geometries. In this paper we present PyFR, an open-source Python based framework for solving advection-diffusion type problems on streaming architectures using the FR approach. The framework is designed to solve a range of governing systems on mixed unstructured grids containing various element types. It is also designed to target a range of hardware platforms via use of an in-built domain specific language based on the Mako templating engine. The current release of PyFR is able to solve the compressible Euler and Navier-Stokes equations on grids of quadrilateral and triangular elements in two dimensions, and hexahedral elements in three dimensions, targeting clusters of CPUs, and NVIDIA GPUs. Results are presented for various benchmark flow problems, single-node performance is discussed, and scalability of the code is demonstrated on up to 104 NVIDIA M2090 GPUs. The software is freely available under a 3-Clause New Style BSD license (see www.pyfr.org)

Parameter Selection and Pre-Conditioning for a Graph Form Solver

In a recent paper, Parikh and Boyd describe a method for solving a convex optimization problem, where each iteration involves evaluating a proximal operator and projection onto a subspace. In this paper we address the critical practical issues of how to select the proximal parameter in each iteration, and how to scale the original problem variables, so as the achieve reliable practical performance. The resulting method has been implemented as an open-source software package called POGS (Proximal Graph Solver), that targets multi-core and GPU-based systems, and has been tested on a wide variety of practical problems. Numerical results show that POGS can solve very large problems (with, say, more than a billion coefficients in the data), to modest accuracy in a few tens of seconds. As just one example, a radiation treatment planning problem with around 100 million coefficients in the data can be solved in a few seconds, as compared to around one hour with an interior-point method.Comment: 28 pages, 1 figure, 1 open source implementatio

Hydrodynamics of Suspensions of Passive and Active Rigid Particles: A Rigid Multiblob Approach

We develop a rigid multiblob method for numerically solving the mobility problem for suspensions of passive and active rigid particles of complex shape in Stokes flow in unconfined, partially confined, and fully confined geometries. As in a number of existing methods, we discretize rigid bodies using a collection of minimally-resolved spherical blobs constrained to move as a rigid body, to arrive at a potentially large linear system of equations for the unknown Lagrange multipliers and rigid-body motions. Here we develop a block-diagonal preconditioner for this linear system and show that a standard Krylov solver converges in a modest number of iterations that is essentially independent of the number of particles. For unbounded suspensions and suspensions sedimented against a single no-slip boundary, we rely on existing analytical expressions for the Rotne-Prager tensor combined with a fast multipole method or a direct summation on a Graphical Processing Unit to obtain an simple yet efficient and scalable implementation. For fully confined domains, such as periodic suspensions or suspensions confined in slit and square channels, we extend a recently-developed rigid-body immersed boundary method to suspensions of freely-moving passive or active rigid particles at zero Reynolds number. We demonstrate that the iterative solver for the coupled fluid and rigid body equations converges in a bounded number of iterations regardless of the system size. We optimize a number of parameters in the iterative solvers and apply our method to a variety of benchmark problems to carefully assess the accuracy of the rigid multiblob approach as a function of the resolution. We also model the dynamics of colloidal particles studied in recent experiments, such as passive boomerangs in a slit channel, as well as a pair of non-Brownian active nanorods sedimented against a wall.Comment: Under revision in CAMCOS, Nov 201

QCD simulations with staggered fermions on GPUs

We report on our implementation of the RHMC algorithm for the simulation of lattice QCD with two staggered flavors on Graphics Processing Units, using the NVIDIA CUDA programming language. The main feature of our code is that the GPU is not used just as an accelerator, but instead the whole Molecular Dynamics trajectory is performed on it. After pointing out the main bottlenecks and how to circumvent them, we discuss the obtained performances. We present some preliminary results regarding OpenCL and multiGPU extensions of our code and discuss future perspectives.Comment: 22 pages, 14 eps figures, final version to be published in Computer Physics Communication