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At least 1,243 records · Page 69

Cataloging the visible universe through Bayesian inference in Julia at petascale

A key task in astronomy is to locate astronomical objects in images and to characterize them according to physical parameters such as brightness, color, and morphology. This task, known as cataloging, is challenging for several reasons: many astronomical objects are much dimmer than the sky background, labeled data is generally unavailable, overlapping astronomical objects must be resolved collectively, and the datasets are enormous – terabytes now, petabytes soon. In this work, we infer an astronomical catalog from 55 TB of imaging data using Celeste, a Bayesian variational inference code written entirely in the high-productivity programming language Julia. Using over 1.3 million threads on 650,000 Intel Xeon Phi cores of the Cori Phase II supercomputer, Celeste achieves a peak rate of 1.54 DP PFLOP/s. Celeste is able to jointly optimize parameters for 188 M stars and galaxies, loading and processing 178 TB across 8192 nodes in 14.6 min. To achieve this, Celeste exploits parallelism at multiple levels (cluster, node, and thread) and accelerates I/O through Cori’s burst buffer. Julia’s native performance enables Celeste to employ high-level constructs without resorting to hand-written or generated low-level code (C/C++/Fortran) while still achieving petascale performance.

Regier, Jeffrey↗

Parallel Adjective High-Order CFD Simulations Characterizing SOFIA Cavity Acoustics

This paper presents large-scale MPI-parallel computational uid dynamics simulations for the Stratospheric Observatory for Infrared Astronomy (SOFIA). SOFIA is an airborne, 2.5-meter infrared telescope mounted in an open cavity in the aft fuselage of a Boeing 747SP. These simulations focus on how the unsteady ow eld inside and over the cavity interferes with the optical path and mounting structure of the telescope. A temporally fourth-order accurate Runge-Kutta, and spatially fth-order accurate WENO- 5Z scheme was used to perform implicit large eddy simulations. An immersed boundary method provides automated gridding for complex geometries and natural coupling to a block-structured Cartesian adaptive mesh re nement framework. Strong scaling studies using NASA's Pleiades supercomputer with up to 32k CPU cores and 4 billion compu- tational cells shows excellent scaling. Dynamic load balancing based on execution time on individual AMR blocks addresses irregular numerical cost associated with blocks con- taining boundaries. Limits to scaling beyond 32k cores are identi ed, and targeted code optimizations are discussed.

CFD↗

Development of a Library for Conducting Monte Carlo Tallies on Heterogeneous Systems

A library is introduced that enables users to conduct Monte Carlo tallies on heterogeneous computing systems. The library can be built with or linked to a Monte Carlo transport code to provide tally capabilities for the project. The library provides a set of tools and an interface for constructing tallies that can be computed on CPUs or GPUs regardless of where the sample data was generated. The library can be incorporated into existing Monte Carlo transport codes at both the research and production level with minimal intrusion into the transport code. The tally library is capable of computing a variety of tallies including track-length histogram (mesh) tallies, collisionbased kernel density estimators, functional expansion tallies, eigenvalue sensitivity coefficients via iterated fission probability, and sensitivities of reaction rates or adjoint-weighted quantities via differential operator sampling. The parallelization methods are discussed and speedups are shown for 2-D and 3-D problems with comparisons to both the tally library CPU implementations as well as the tally capabilities in the host transport code. Performance results and examples are shown for MCNP, MCATK, and OpenMC.

97 MATHEMATICS AND COMPUTING↗

Stochastic GW -GPU: Rapid Quasi-Particle Energies for Molecules beyond 10,000 Atoms

StochasticGW is a code for computing accurate quasi-particle (QP) energies of molecules and material systems in the GW approximation. StochasticGW utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively parallel implementation with computational costs that scale semilinearly with system size, allowing the method to access systems with tens of thousands of electrons. Here, we introduce a new implementation, StochasticGW-GPU, for which the main bottleneck steps have been ported to GPUs and give substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters (Si x H y ) containing up to 10,001 atoms and 35,144 electrons, and we obtain individual QP energies with a statistical precision of better than ±0.03 eV with times-to-solution of less than 1 h.

Thomas, Phillip S. [Lawrence Berkeley National Lab↗

Optimization of Condensed Matter Physics Application with OpenMP Tasking Model

The Density Matrix Renormalization Group (DMRG++) is a condensed matter physics application used to study superconductivity properties of materials. It’s main computations consist of calculating hamiltonian matrix which requires sparse matrix-vector multiplications. This paper presents task-based parallelization and optimization strategies of the Hamiltonian algorithm. The algorithm is implemented as a mini-application in C++ and parallelized with OpenMP. The optimization leverages tasking features, such as dependencies or priorities included in the OpenMP standard 4.5. The code refactoring targets performance as much as programmability. The optimized version achieves a speedup of 8.0× with 8 threads and 20.5× with 40 threads on a Power9 computing node while reducing the memory consumption to 90 MB with respect to the original code, by adding less than ten OpenMP directives.

Criado, Joel↗

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗

Real Vector Framework

SAND2025-11463O The Real Vector Framework (RVF) is a modern and flexible C++ vector math library for developing scientific computing software that involves vector computations. RVF allows an opt-in approach to functionality that parallels the familiar base-class and override structures of object-oriented programming. Users can reuse and customize the code without inheritance entanglements and dynamic dispatch, while enabling seamless interoperability between diverse container types. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

von Winckel, Gregory [Sandia National Lab. (SNL-CA↗

REDI – Readiness Engine for Data Integration

The Readiness Engine for Data Integration (REDI) is an open-source framework for automating, standardizing, and assessing the process of preparing scientific data for AI training. REDI implements a five-stage pipeline (ingest, preprocess, transform, structure, output) with per-stage provenance instrumentation via Flowcept, domain-aware transformation logic (PII anonymization, regridding, graph encoding, and more), and built-in readiness assessment and validation modes. REDI has been evaluated across climate, proteomics, materials science, and nuclear fusion datasets, demonstrating near-ideal parallel scaling to 100 nodes on OLCF's Frontier system. REDI is deployable as an agent-callable skill in coding environments such as Claude Code and OpenAI Codex, and is complemented by SetGo for FAIR compliance and catalog publication.

Brewer, Wesley [Oak Ridge National Laboratory (ORN↗

LHC Event Generation in the Exascale Era

MCFM is a dedicated Monte-Carlo simulation program for collider phenomenology at highest energies. Designed during the Tevatron era, it has successfully incorporated the latest developments needed for LHC precision calculations and remained on the forefront of collider phenomenology. The Fortran code includes interfaces to modern PDF and loop reduction libraries but has been unchanged structurally compared to the earlier versions. Parallel computing has been enabled using OpenMP and MPI. MCFM provides numerically highly stable one-loop amplitudes and superior phase-space efficiency, leading to excellent performance in NXLO calculations using jettiness or qT subtraction techniques for IR regularization.

Campbell, John [Fermilab]↗

Multitasking a three-dimensional Navier-Stokes algorithm on the Cray-2

A three-dimensional computational aerodynamics algorithm has been multitasked for efficient parallel execution on the Cray-2. It provides a means for examining the multitasking performance of a complete CFD application code. An embedded zonal multigrid scheme is used to solve the Reynolds-averaged Navier-Stokes equations for an internal flow model problem. The explicit nature of each component of the method allows a spatial partitioning of the computational domain to achieve a well-balanced task load for MIMD computers with vector-processing capability. Experiments have been conducted with both two- and three-dimensional multitasked cases. The best speedup attained by an individual task group was 3.54 on four processors of the Cray-2, while the entire solver yielded a speedup of 2.67 on four processors for the three-dimensional case. The multiprocessing efficiency of various types of computational tasks is examined, performance on two Cray-2s with different memory access speeds is compared, and extrapolation to larger problems is discussed.

Swisshelm, Julie M.↗

Development of 3D electromagnetic modeling tools for airborne vehicles

The main goal of this report is to advance the development of methodologies for scattering by airborne composite vehicles. Although the primary focus continues to be the development of a general purpose computer code for analyzing the entire structure as a single unit, a number of other tasks are also being pursued in parallel with this effort. One of these tasks discussed within is on new finite element formulations and mesh termination schemes. The goal here is to decrease computation time while retaining accuracy and geometric adaptability.The second task focuses on the application of wavelets to electromagnetics. Wavelet transformations are shown to be able to reduce a full matrix to a band matrix, thereby reducing the solutions memory requirements. Included within this document are two separate papers on finite element formulations and wavelets.

Volakis, John L.↗

Comparison of weakly and strongly nonlinear wave evolution in a dispersive plasma

An investigation of the evolution of strongly nonlinear, low frequency (ion gyrofrequency), parallel propagating wave packets in a dispersive, collisionless, and low beta(= 8piP/B-squared = 0.3) plasma is undertaken using a hybrid numerical code. These strongly nonlinear wave packets have a transverse magnetic field strength, or wave amplitude, which is of order or greater the field strength along the direction of propagation, and their evolution can differ qualitatively from that of weakly nonlinear packets. The development of spreading fast wave (right helicity) and rarefraction regions competes strongly with steepening, and leads to a long time waveform which differs greatly from that for weak nonlinearity. Results are used to suggest that strongly nonlinear wave evolution occurs frequently in the earth's foreshock.

Vasquez, Bernard J.↗

Development and Validation of a Fast, Accurate and Cost-Effective Aeroservoelastic Method on Advanced Parallel Computing Systems

Progress to date towards the development and validation of a fast, accurate and cost-effective aeroelastic method for advanced parallel computing platforms such as the IBM SP2 and the SGI Origin 2000 is presented in this paper. The ENSAERO code, developed at the NASA-Ames Research Center has been selected for this effort. The code allows for the computation of aeroelastic responses by simultaneously integrating the Euler or Navier-Stokes equations and the modal structural equations of motion. To assess the computational performance and accuracy of the ENSAERO code, this paper reports the results of the Navier-Stokes simulations of the transonic flow over a flexible aeroelastic wing body configuration. In addition, a forced harmonic oscillation analysis in the frequency domain and an analysis in the time domain are done on a wing undergoing a rigid pitch and plunge motion. Finally, to demonstrate the ENSAERO flutter-analysis capability, aeroelastic Euler and Navier-Stokes computations on an L-1011 wind tunnel model including pylon, nacelle and empennage are underway. All computational solutions are compared with experimental data to assess the level of accuracy of ENSAERO. As the computations described above are performed, a meticulous log of computational performance in terms of wall clock time, execution speed, memory and disk storage is kept. Code scalability is also demonstrated by studying the impact of varying the number of processors on computational performance on the IBM SP2 and the Origin 2000 systems.

Goodwin, Sabine A.↗

Automation of Data Traffic Control on DSM Architecture

The design of distributed shared memory (DSM) computers liberates users from the duty to distribute data across processors and allows for the incremental development of parallel programs using, for example, OpenMP or Java threads. DSM architecture greatly simplifies the development of parallel programs having good performance on a few processors. However, to achieve a good program scalability on DSM computers requires that the user understand data flow in the application and use various techniques to avoid data traffic congestions. In this paper we discuss a number of such techniques, including data blocking, data placement, data transposition and page size control and evaluate their efficiency on the NAS (NASA Advanced Supercomputing) Parallel Benchmarks. We also present a tool which automates the detection of constructs causing data congestions in Fortran array oriented codes and advises the user on code transformations for improving data traffic in the application.

Frumkin, Michael↗

A Portable Debugger for Parallel and Distributed Programs

In this paper, we describe the design and implementation of a portable debugger for parallel and distributed programs. The design incorporates a client-server model in order to isolate non-portable debugger code from the user interface. The precise definition of a protocol for client-server interaction permits a high degree of portability of the client user interface. Replication of server components permits the implementation of a debugger for distributed computations. Portability across message passing implementations is achieved with a protocol that dictates the interaction between a message passing library and the debugger. This permits the same debugger to be used both on PVM and MTI programs. The process abstractions used for debugging message-passing programs can be easily adapted to debug HPF programs at the source level. This allows the debugger to present information hidden in tool-generated code in a meaningful manner.

Cheng, Doreen Y.↗

Magnetic-Nozzle Studies for Fusion Propulsion Applications: Gigawatt Plasma Source Operation and Magnetic Nozzle Analysis

This project has been a multiyear effort to assess the feasibility of a key process inherent to virtually all fusion propulsion concepts: the expansion of a fusion-grade plasma through a diverging magnetic field. Current fusion energy research touches on this process only indirectly through studies of plasma divertors designed to remove the fusion products from a reactor. This project was aimed at directly addressing propulsion system issues, without the expense of constructing a fusion reactor. Instead, the program designed, constructed, and operated a facility suitable for simulating fusion reactor grade edge plasmas, and to examine their expansion in an expanding magnetic nozzle. The approach was to create and accelerate a dense (up to l0(exp 20)/m) plasma, stagnate it in a converging magnetic field to convert kinetic energy to thermal energy, and examine the subsequent expansion of the hot (100's eV) plasma in a subsequent magnetic nozzle. Throughout the project, there has been a parallel effort between theoretical and numerical design and modelling of the experiment and the experiment itself. In particular, the MACH2 code was used to design and predict the performance of the magnetoplasmadynamic (MPD) plasma accelerator, and to design and predict the design and expected behavior for the magnetic field coils that could be added later. Progress to date includes the theoretical accelerator design and construction, development of the power and vacuum systems to accommodate the powers and mass flow rates of interest to out research, operation of the accelerator and comparison to theoretical predictions, and computational analysis of future magnetic field coils and the expected performance of an integrated source-nozzle experiment.

Gilland, James H.↗

[PVFS 2000: An operational parallel file system for Beowulf]

The approach has been to develop Parallel Virtual File System version 2 (PVFS2) , retaining the basic philosophy of the original file system but completely rewriting the code. It shows the architecture of the server and client components. BMI - BMI is the network abstraction layer. It is designed with a common driver and modules for each protocol supported. The interface is non-blocking, and provides mechanisms for optimizations including pinning user buffers. Currently TCP/IP and GM(Myrinet) modules have been implemented. Trove -Trove is the storage abstraction layer. It provides for storing both data spaces and name/value pairs. Trove can also be implemented using different underlying storage mechanisms including native files, raw disk partitions, SQL and other databases. The current implementation uses native files for data spaces and Berkeley db for name/value pairs.

Ligon, Walt↗

LAURA Users Manual: 5.5-64987

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintain ability by eliminating the requirement for problem dependent recompilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multi-physics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the Fun3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

Mazaheri, Alireza↗