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At least 1,657 records · Page 92

Pass-efficient methods for compression of high-dimensional turbulent flow data

The future of high-performance computing, specifically on future Exascale computers, will presumably see memory capacity and bandwidth fail to keep pace with data generated, for instance, from massively parallel partial differential equation (PDE) systems. Current strategies proposed to address this bottleneck entail the omission of large fractions of data, as well as the incorporation of in situ compression algorithms to avoid overuse of memory. To ensure that post-processing operations are successful, this must be done in a way that a sufficiently accurate representation of the solution is stored. Moreover, in situations where the input/output system becomes a bottleneck in analysis, visualization, etc., or the execution of the PDE solver is expensive, the number of passes made over the data must be minimized. In the interest of addressing this problem, this work focuses on the utility of pass-efficient, parallelizable, low-rank, matrix decomposition methods in compressing high-dimensional simulation data from turbulent flows. Additionally, a particular emphasis is placed on using coarse representation of the data – compatible with the PDE discretization grid – to accelerate the construction of the low-rank factorization. This includes the presentation of a novel single-pass matrix decomposition algorithm for computing the so-called interpolative decomposition. The methods are described extensively and numerical experiments on two turbulent channel flow data are performed. In the first (unladen) channel flow case, compression factors exceeding 400 are achieved while maintaining accuracy with respect to first- and second-order flow statistics. In the particle-laden case, compression factors of 100 are achieved and the compressed data is used to recover particle velocities. These results show that these compression methods can enable efficient computation of various quantities of interest in both the carrier and disperse phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

mesoflow [SWR-22-56]

Mesoflow is a continuum scale simulation tool developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex surface morphologies (of catalysts/biomass particles among others) directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPU) compared to a single processor for representative problem sizes (2 million cell mesh).

Sitaraman, Hariswaran↗

Unprecedented cloud resolution in a GPU-enabled full-physics atmospheric climate simulation on OLCF’s summit supercomputer

Clouds represent a key uncertainty in future climate projection. While explicit cloud resolution remains beyond our computational grasp for global climate, we can incorporate important cloud effects through a computational middle ground called the Multi-scale Modeling Framework (MMF), also known as Super Parameterization. This algorithmic approach embeds high-resolution Cloud Resolving Models (CRMs) to represent moist convective processes within each grid column in a Global Climate Model (GCM). The MMF code requires no parallel data transfers and provides a self-contained target for acceleration. This study investigates the performance of the Energy Exascale Earth System Model-MMF (E3SM-MMF) code on the OLCF Summit supercomputer at an unprecedented scale of simulation. Hundreds of kernels in the roughly 10K lines of code in the E3SM-MMF CRM were ported to GPUs with OpenACC directives. A high-resolution benchmark using 4600 nodes on Summit demonstrates the computational capability of the GPU-enabled E3SM-MMF code in a full physics climate simulation.

58 GEOSCIENCES↗

Optimization of the moderators in the STS preliminary design

This report details the results for an optimization of the dimensions of the moderators in the preliminary design of the Spallation Neutron Source Second Target Station (STS). This study uses the optimization algorithms of Dakota and an unstructured mesh model for the moderators in MCNP. More details on the unstructured mesh model and the automated mesh generation can be found in [3]. Parallel to this effort, the same moderator geometries have been optimized using a constructive solid geometry (CSG) MCNP model. More details on this model and its results can be found in [4]. Three optimal designs are selected for each moderator: one that is optimized for maximum peak brightness, one for maximum time-integrated brightness, and one for a combination of peak and time-integrated brightness. The backbone of the optimization work flow is provided by Dakota. For each set of design parameters requested by Dakota, a new solid geometry is automatically built in Creo and SpaceClaim, and subsequently exported to Attila4MC to generate an unstructured mesh geometry for MCNP. After the MCNP calculation is finished, the objective function (e.g., brightness metric) is returned to Dakota. After the new design has been evaluated, a result-file is written, and Dakota proposes the next set of design parameters to be evaluated. The loop continues until a specified convergence criterion has been met. The design parameters of the cylindrical (upper) moderator include the hydrogen radius, the premoderator thickness (top, bottom, radial), the beryllium radius and the horizontal position of the moderator. The crucial design choice is the hydrogen radius. A radius of 62 mm is shown to provide the maximum time-integrated brightness. The maximum peak brightness occurs with a radius of 40 mm. A combined (middle) design, which balances peak and time-integrated brightnesses, is obtained with a hydrogen radius of 50 mm. The premoderator thicknesses and the beryllium radius are slightly larger in the design optimized for time-integrated brightness than in the design optimized for peak brightness. The sensitivity to these two parameters is relatively small close to the optimal configurations. The hydrogen vessel and vacuum vessel wall thicknesses are dependent on the radius of the liquid hydrogen due to structural integrity requirements. The increased wall thicknesses for larger vessels significantly penalize the time-integrated brightness, with the maximum obtainable value reduced by more than 10% relative to earlier studies which used fixed vessel wall thicknesses. The impact of the variable wall thicknesses is much less for the peak brightness and combined brightness designs. The design parameters of the tube (lower) moderator selected for the optimization are the tube length, the annular premoderator thickness, the beryllium radius and the horizontal position of the moderator. The tube length is the crucial parameter and is chosen large (210 mm) and small (125 mm) in the designs optimized for time-integrated and peak brightness respectively. A combined optimal design has a tube length of 170 mm. The premoderator thickness and the beryllium radius are chosen larger in the design optimized for time-integrated brightness.

42 ENGINEERING↗

Portable HCAL reconstruction in the CMS detector using the Alpaka library

CMS has deployed a number of different GPU algorithms at the High-Level Trigger (HLT) in Run 3. As the code base for GPU algorithms continues to grow, the burden for developing and maintaining separate implementations for GPU and CPU becomes increasingly challenging. To mitigate this, CMS has adopted the Alpaka (Abstraction Library for Parallel Kernel Acceleration) library as the performance portability solution to provide a single-code base for parallel execution on both GPUs and CPUs in CMS software (CMSSW). A direct CUDA version of HCAL energy reconstruction, called Minimization At Hcal, Iteratively (MAHI), has been deployed at the HLT in the 2022-2023 data taking period. This contribution will describe how the CUDA version is converted into a portable implementation using the Alpaka library. We will discuss the porting experience from CUDA to Alpaka, the validation process and the performance of the Alpaka version in CPU and GPU.

Kwok, Martin↗

Solution of partial differential equations on vector and parallel computers

The present status of numerical methods for partial differential equations on vector and parallel computers was reviewed. The relevant aspects of these computers are discussed and a brief review of their development is included, with particular attention paid to those characteristics that influence algorithm selection. Both direct and iterative methods are given for elliptic equations as well as explicit and implicit methods for initial boundary value problems. The intent is to point out attractive methods as well as areas where this class of computer architecture cannot be fully utilized because of either hardware restrictions or the lack of adequate algorithms. Application areas utilizing these computers are briefly discussed.

Ortega, J. M.↗

Solution of partial differential equations on vector and parallel computers

The present status of numerical methods for partial differential equations on vector and parallel computers was reviewed. The relevant aspects of these computers are discussed and a brief review of their development is included, with particular attention paid to those characteristics that influence algorithm selection. Both direct and iterative methods are given for elliptic equations as well as explicit and implicit methods for initial boundary value problems. The intent is to point out attractive methods as well as areas where this class of computer architecture cannot be fully utilized because of either hardware restrictions or the lack of adequate algorithms. Application areas utilizing these computers are briefly discussed.

Ortega, J. M.↗

Hyperspectral data analysis procedures with reduced sensitivity to noise

Multispectral sensor systems have become steadily improved over the years in their ability to deliver increased spectral detail. With the advent of hyperspectral sensors, including imaging spectrometers, this technology is in the process of taking a large leap forward, thus providing the possibility of enabling delivery of much more detailed information. However, this direction of development has drawn even more attention to the matter of noise and other deleterious effects in the data, because reducing the fundamental limitations of spectral detail on information collection raises the limitations presented by noise to even greater importance. Much current effort in remote sensing research is thus being devoted to adjusting the data to mitigate the effects of noise and other deleterious effects. A parallel approach to the problem is to look for analysis approaches and procedures which have reduced sensitivity to such effects. We discuss some of the fundamental principles which define analysis algorithm characteristics providing such reduced sensitivity. One such analysis procedure including an example analysis of a data set is described, illustrating this effect.

Landgrebe, David A.↗

SAMPEX special pointing mode

A new pointing mode has been developed for the Solar, Anomalous, and Magnetospheric Particle Explorer (SAMPEX) spacecraft. This pointing mode orients the instrument boresights perpendicular to the field lines of the Earth's magnetic field in regions of low field strength and parallel to the field lines in regions of high field strength, to allow better characterization of heavy ions trapped by the field. The new mode uses magnetometer signals and is algorithmically simpler than the previous control mode, but it requires increased momentum wheel activity. It was conceived, designed, tested, coded, uplinked to the spacecraft, and activated in less than seven months.

Markley, F. Landis↗

Large-Scale Distributed Computational Fluid Dynamics on the Information Power Grid Using Globus

This paper describes an experiment in which a large-scale scientific application development for tightly-coupled parallel machines is adapted to the distributed execution environment of the Information Power Grid (IPG). A brief overview of the IPG and a description of the computational fluid dynamics (CFD) algorithm are given. The Globus metacomputing toolkit is used as the enabling device for the geographically-distributed computation. Modifications related to latency hiding and Load balancing were required for an efficient implementation of the CFD application in the IPG environment. Performance results on a pair of SGI Origin 2000 machines indicate that real scientific applications can be effectively implemented on the IPG; however, a significant amount of continued effort is required to make such an environment useful and accessible to scientists and engineers.

Barnard, Stephen↗

Performance Enhancements for the Lattice-Boltzmann Solver in the LAVA Framework

Performance enhancements in NASA's recently developed Lattice Boltzmann solver within the Launch Ascent and Vehicle Aerodynamics (LAVA) framework are presented. Two key algorithmic developments are highlighted. A coarse-fine interface treatment that discretely conserves mass and momentum has been implemented and successfully verified and validated. Code optimizations targeting improved serial and parallel performance were presented. For a simple turbulent Taylor-Green Vortex problem, we were able to demonstrate a 2.3 times speedup over the baseline code for a single Skylake-SP node containing 40 physical cores, and a 2.14 times speedup for 64 nodes containing 2560 physical cores. In addition, we were able to show that the optimizations enabled us to scale the code almost perfectly to 20480 physical cores where, including ghost cells, the problem size was 10 billion cells.

Barad, Michael↗

Performance Enhancements for the Lattice-Boltzmann Solver in the LAVA Framework

Performance enhancements in NASA's recently developed Lattice Boltzmann solver within the Launch Ascent and Vehicle Aerodynamics (LAVA) framework are presented. Two key algorithmic developments are highlighted. A coarse-fine interface treatment that discretely conserves mass and momentum has been implemented and successfully verified and validated. Code optimizations targeting improved serial and parallel performance were presented. For a simple turbulent Taylor-Green Vortex problem, we were able to demonstrate a 2.3 times speedup over the baseline code for a single Skylake-SP node containing 40 physical cores, and a 2.14 times speedup for 64 nodes containing 2560 physical cores. In addition, we were able to show that the optimizations enabled us to scale the code almost perfectly to 20480 physical cores where, including ghost cells, the problem size was 10 billion cells.

LAVA↗

Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale

We present the capabilities and software performance metrics of our open-source continuum solver for catalysis, Mesoflow, developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex catalyst surface morphologies directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous catalyst interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPUs) compared to a single processor for representative problem sizes (2 million cell mesh). We will also present a brief introduction on how to build and use this software for application problems pertaining to catalytic upgrading and gas transport within porous catalyst particles.

adaptive meshing↗

Parallel-in-Time Solution of Scalar Nonlinear Conservation Laws

Here, we consider the parallel-in-time solution of scalar nonlinear conservation laws in one spatial dimension. The equations are discretized in space with a conservative finite-volume method using weighted essentially nonoscillatory (WENO) reconstructions, and in time with high-order explicit Runge–Kutta methods. The solution of the global, discretized space-time problem is sought via a nonlinear iteration that uses a novel linearization strategy in cases of nondifferentiable equations. Under certain choices of discretization and algorithmic parameters, the nonlinear iteration coincides with Newton’s method, although, more generally, it is a preconditioned residual correction scheme. At each nonlinear iteration, the linearized problem takes the form of a certain discretization of a linear conservation law over the space-time domain in question. An approximate parallel-in-time solution of the linearized problem is computed with a single multigrid reduction-in-time (MGRIT) iteration; however, any other effective parallel-in-time method could be used in its place. The MGRIT iteration employs a novel coarse-grid operator that is a modified conservative semi-Lagrangian discretization and generalizes those we have developed previously for nonconservative scalar linear hyperbolic problems. Numerical tests are performed for the inviscid Burgers and Buckley–Leverett equations. For many test problems, the solver converges in just a handful of iterations with a convergence rate independent of mesh resolution, including problems with (interacting) shocks and rarefactions.

97 MATHEMATICS AND COMPUTING↗

Extending HPF for advanced data parallel applications

The stated goal of High Performance Fortran (HPF) was to 'address the problems of writing data parallel programs where the distribution of data affects performance'. After examining the current version of the language we are led to the conclusion that HPF has not fully achieved this goal. While the basic distribution functions offered by the language - regular block, cyclic, and block cyclic distributions - can support regular numerical algorithms, advanced applications such as particle-in-cell codes or unstructured mesh solvers cannot be expressed adequately. We believe that this is a major weakness of HPF, significantly reducing its chances of becoming accepted in the numeric community. The paper discusses the data distribution and alignment issues in detail, points out some flaws in the basic language, and outlines possible future paths of development. Furthermore, we briefly deal with the issue of task parallelism and its integration with the data parallel paradigm of HPF.

Chapman, Barbara↗

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. Further, this enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The DEAL.II finite element library: Design, features, and insights

DEAL.II is a state-of-the-art finite element library focused on generality, dimension-independent programming, parallelism, and extensibility. In this paper, we outline its primary design considerations and its sophisticated features such as distributed meshes, h p -adaptivity, support for complex geometries, and matrix-free algorithms. But DEAL.II is more than just a software library: It is also a diverse and worldwide community of developers and users, as well as an educational platform. We therefore also discuss some of the technical and social challenges and lessons learned in running a large community software project over the course of two decades.

97 MATHEMATICS AND COMPUTING↗