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DOE OSTI2025

Keeping LAMMPS cutting edge

Since its inception 30 years ago, LAMMPS has grown to be a world-class molecular dynamics code and a cornerstone of computational materials science research. This project aimed to keep LAMMPS at the forefront of molecular dynamics simulations by adapting LAMMPS to the latest developments in machine learning technology and hardware. Initially, the project set out to provide a unified implementation of active learning for efficient training data generation in LAMMPS, but the research trajectory pivoted to address more immediate and impactful opportunities. On the hardware side, recent record-breaking molecular dynamics simulations were developed on the Cerebras wafer-scale AI chip, and this project has developed an interface between LAMMPS and the hardware-specific molecular dynamics code to accelerate and simplify development and user adoption. On the software side, PyTorch’s Ahead-of-Time (AOT) compilation features promised increased performance for state-of-the-art equivariant neural network potentials, and this project laid the groundwork for their adoption in LAMMPS, resulting in a nearly 20x acceleration in extreme cases. Combined with a comprehensive benchmark study of LAMMPS across all current exascale systems, this project has reinforced LAMMPS’s role as a versatile, high-performance tool for current and future materials science applications.

36 MATERIALS SCIENCE↗

NASA NTRS1981

The Pinhole/Occulter Facility

A large occulting system in space can be used for high resolution X-ray observations and for large aperture coronagraphic observations in visible and UV light. The X-ray observations can combine high angular resolution in hand (10 keV) X-radiation with the high sensitivity of a multiple pinhole camera, and can permit sensitive observations of bremsstrahlung from nonthermal particles in the corona. The large aperture coronagraphs have two major advantages: high angular resolution and good photon collection. This will permit observations of small scale structures in the corona for the first time and will give sufficient counting rates above the coronal background rates for sensitive diagnostic analysis of intensities and line profiles for coronal structures in the solar wind acceleration region. The technical basis for performing observations with a large occulting system in these three wavelength ranges is described as well as a pinhole/occulter facility presently being considered for Spacelab. Some indications about future developments are included.

Hudson, H. S.↗

NASA NTRS1992

The design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured grid Euler-solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented in order to accelerate the parallel communication rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effect of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of three performance improvement. The overall solution efficiency is compared with that obtained on the CRAY-YMP vector supercomputer.

Das, R.↗

NASA NTRS1994

Design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured-grid Euler solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented to accelerate the parallel computational rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effects of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of 3 performance improvement. The overall solution efficiency is compared with that obtained on the Cray Y-MP vector supercomputer.

Das, R.↗

NASA NTRS2006

Role of High-End Computing in Meeting NASA's Science and Engineering Challenges

Two years ago, NASA was on the verge of dramatically increasing its HEC capability and capacity. With the 10,240-processor supercomputer, Columbia, now in production for 18 months, HEC has an even greater impact within the Agency and extending to partner institutions. Advanced science and engineering simulations in space exploration, shuttle operations, Earth sciences, and fundamental aeronautics research are occurring on Columbia, demonstrating its ability to accelerate NASA s exploration vision. This talk describes how the integrated production environment fostered at the NASA Advanced Supercomputing (NAS) facility at Ames Research Center is accelerating scientific discovery, achieving parametric analyses of multiple scenarios, and enhancing safety for NASA missions. We focus on Columbia s impact on two key engineering and science disciplines: Aerospace, and Climate. We also discuss future mission challenges and plans for NASA s next-generation HEC environment.

Biswas, Rupak↗

NASA NTRS2022

NASA Enterprise Digital Transformation Initiative Strategic Framework & Implementation Approach

Since 1958, NASA has delivered its enduring bold purpose, characterized in the 2022 NASA Strategic Plan as a mission to discover, explore, innovate, and advance solutions to the problems of flight, within and outside the Earth’s atmosphere, for the benefit of humankind. The NASA Strategic Plan also recognizes that this mission will be delivered differently as it looks to a future marked by radical global change, which is in part being driven by digital advances. For this reason, in late 2020 NASA established an Enterprise Digital Transformation (DT) agency-level strategic initiative to accelerate and coordinate leveraging digital advances to transform the way the Agency works, the experience of its workforce and the agility of its workplace. This paper documents NASA’s DT strategic framework and associated implementation approach, with the DT strategic initiative serving to ignite, connect, integrate, and facilitate DT progress across a federated organizational operating model.

digital transformation↗

DOE OSTI2021

FY21 NREL Wind Energy Accomplishments and Mid Year Performance Report

This report takes stock of the research NREL conducted on behalf of DOE’s Wind Energy Technologies Office (WETO), other funding and research partners, and the people of the United States during the first half of FY21 (between Oct. 1, 2020 and March 30, 2021). While diverse, all of these efforts shared a common goal to accelerate the deployment of wind energy technologies by helping to improve wind power performance, lower costs, and reduce market barriers to create a more sustainable, secure, and resilient power grid and a cleaner energy future.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

DOE OSTI2022

FastML Science Benchmarks: Accelerating Real-Time Scientific Edge Machine Learning

Applications of machine learning (ML) are growing by the day for many unique and challenging scientific applications. However, a crucial challenge facing these applications is their need for ultra low-latency and on-detector ML capabilities. Given the slowdown in Moore's law and Dennard scaling, coupled with the rapid advances in scientific instrumentation that is resulting in growing data rates, there is a need for ultra-fast ML at the extreme edge. Fast ML at the edge is essential for reducing and filtering scientific data in real-time to accelerate science experimentation and enable more profound insights. To accelerate real-time scientific edge ML hardware and software solutions, we need well-constrained benchmark tasks with enough specifications to be generically applicable and accessible. These benchmarks can guide the design of future edge ML hardware for scientific applications capable of meeting the nanosecond and microsecond level latency requirements. To this end, we present an initial set of scientific ML benchmarks, covering a variety of ML and embedded system techniques.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

New Report Highlights LAMP's Role as a Robust and Reliable System for Wave Energy Converter Testing

Harnessing the power of waves requires more than just putting devices in the ocean - it takes tools that can refine and accelerate innovation before the first deployment. That's where NLR's largeamplitude motion platform, or LAMP, comes in. LAMP is a six-degree-of-freedom motion system designed to replicate the response of a wave energy converter (WEC) device in realistic ocean conditions. By letting researchers evaluate WEC performance in a safe, controlled lab environment before moving offshore, LAMP helps accelerate innovation while reducing risk. An NLR report, titled Initial Characterization of the NLR LargeAmplitude Motion Platform (https://www.nrel.gov/docs/fy26osti/93733.pdf), provides a deeper understanding of LAMP's capabilities and also lays the groundwork for future advancements in WEC testing methodologies. Researchers studied LAMP's amplitude and frequency limits across different payloads and collected data from 16 test profiles. Testing demonstrated that platform accuracy remained consistent across all payloads evaluated; researchers expect similar accuracy up to LAMP's 10,000-kilogram capacity limit. The measured position limits for single degrees of freedom experienced by WECs, including surge, sway, heave, roll, pitch, and yaw, also exceeded the original manufacturer specifications, providing new insight into the true boundaries of the system.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Relativistic Magnetic Reconnection in Astrophysical Plasmas: A Powerful Mechanism of Nonthermal Emission

Magnetic reconnection—a fundamental plasma physics process, where magnetic field lines of opposite polarity annihilate—is invoked in astrophysical plasmas as a powerful mechanism of nonthermal particle acceleration, able to explain fast-evolving, bright high-energy flares. Near black holes and neutron stars, reconnection occurs in the relativistic regime, in which the mean magnetic energy per particle exceeds the rest mass energy. This review reports recent advances in our understanding of the kinetic physics of relativistic reconnection (RR): ▪ Kinetic simulations have elucidated the physics of plasma heating and nonthermal particle acceleration in RR. ▪ The physics of radiative RR, with its self-consistent interplay between photons and reconnection-accelerated particles—a peculiarity of luminous, high-energy astrophysical sources—is the new frontier of research. ▪ RR plays a key role in global models of high-energy sources, in terms of both global-scale layers and reconnection sites generated as a by-product of local magnetohydrodynamic instabilities. We summarize themes of active investigation and future directions, emphasizing the role of upcoming observational capabilities, laboratory experiments, and new computational tools.

acceleration of particles↗

DOE OSTI2019

Proton-driven plasma wakefield acceleration in AWAKE

In this paper, we briefly summarize the experiments performed during the first Run of the Advanced Wakefield Experiment, AWAKE, at CERN (European Organization for Nuclear Research). The final goal of AWAKE Run 1 (2013–2018) was to demonstrate that 10–20 MeV electrons can be accelerated to GeV-energies in a plasma wakefield driven by a highly-relativistic self-modulated proton bunch. We describe the experiment, outline the measurement concept and present first results. Lastly, we outline our plans for the future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Numerical modeling of a proof-of-principle experiment on optical stochastic cooling at an electron storage ring

Cooling of beams circulating in storage rings is critical for many applications including particle colliders and synchrotron light sources. A method enabling unprecedented beam-cooling rates, optical stochastic cooling (OSC), was recently demonstrated in the Integrable Optics Test Accelerator (IOTA) electron storage ring at Fermilab [J. Jarvis , ]. This paper describes the numerical implementation of the OSC process in the particle-tracking program and discusses the validation of the developed model with available experimental data. The model is also employed to highlight some features associated with different modes of operation of OSC. The developed simulation tool should be valuable in guiding future configurations of optical stochastic cooling and, more broadly, modeling self-field-based beam manipulations. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

NASA NTRS1999

External Pulsed Plasma Propulsion and Its Potential for the Near Future

This paper examines External Pulsed Plasma Propulsion (EPPP), a propulsion concept that derives its thrust from plasma waves generated from a series of small, supercritical fission/fusion pulses behind an object in space. For spacecraft applications, a momentum transfer mechanism translates the intense plasma wave energy into a vehicle acceleration that is tolerable to the rest of the spacecraft and its crew. This propulsion concept offers extremely high performance in terms of both specific impulse (Isp) and thrust-to-weight ratio, something that other concepts based on available technology cannot do, The political concerns that suspended work on this type of system (i.e. termination of Project ORION) may now not be as insurmountable as they were in 1965. The appeal of EPPP stems from its relatively low cost and reusability, fast interplanetary transit times, safety and reliability, and independence from major technological breakthroughs. In fact, a first generation EPPP system based on modern-day technology (i.e., GABRIEL - an evolutionary framework- of EPPP concepts) may very well be the only form of propulsion that could realistically be developed to perform ambitious human exploration beyond Mars in the 21st century. It could also provide the most effective approach for deterrence against collision between earth and small planetary objects - a growing concern over recent years.

Bonometti, J. A.↗

DOE OSTI2025

HEP High Power Targetry Roadmap -- Workshop Report

Designing a reliable target is already a challenge for MW-class facilities today and has led several major accelerator facilities to operate at lower than design power due to target concerns. With present plans to increase beam power for next generation accelerator facilities in the next decade, timely R and D in support of robust high power targets is critical to secure the full physics benefits of ambitious accelerator power upgrades. A comprehensive R and D program must be implemented to address the many complex challenges faced by multi MW beam intercepting devices. This roadmap is envisioned to be helpful to the DOE-OHEP office when planning and prioritizing future R and D activities as well as leveraging synergies across the Office of Science. The roadmap will be extremely beneficial to the broader (external to DOE HEP) HPT community by communicating OHEP s high level strategy and objectives for HPT R and D and highlighting possible opportunities for collaboration.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Next-to-next-to-leading power corrections to unpolarized Semi-Inclusive Deep Inelastic Scattering

Semi-Inclusive Deep Inelastic Scattering (SIDIS) is a key tool for exploring the three-dimensional structure of the nucleon through Transverse Momentum Dependent parton distributions and fragmentation functions. While leading-power contributions to the SIDIS cross-section are well established, next-to-leading power (NLP) corrections of order 1/Q and next-to-next-to-leading power (NNLP) corrections of order 1/Q 2 to the hadronic tensor have only recently begun to be systematically investigated. These corrections are essential for reliable phenomenology and interpretation of modern high-precision data. In recent papers by one of the authors, NNLP corrections to the Drell-Yan process were derived using the rapidity factorization formalism. In the present work, we extend this approach to SIDIS and obtain analytic expressions for the unpolarized structure functions. We derive NNLP corrections that include convolutions of unpolarized distributions, f 1 , with unpolarized fragmentation functions, D 1 , and Boer-Mulders functions, ${h}_1^{\perp }$, with Collins fragmentation functions, ${H}_1^{\perp }$. We compare our results with previous formulations, provide numerical studies, confront our predictions with HERMES and COMPASS measurements, and present predictions for future experiments at Jefferson Lab and the Electron-Ion Collider.

deep inelastic scattering↗

DOE OSTI2015

SU-F-BRB-16: A Spreadsheet Based Automatic Trajectory GEnerator (SAGE): An Open Source Tool for Automatic Creation of TrueBeam Developer Mode Robotic Trajectories

Purpose: To automate creation and delivery of robotic linac trajectories with TrueBeam Developer Mode, an open source spreadsheet-based trajectory generation tool has been developed, tested and made freely available. The computing power inherent in a spreadsheet environment plus additional functions programmed into the tool insulate users from the underlying schema tedium and allow easy calculation, parameterization, graphical visualization, validation and finally automatic generation of Developer Mode XML scripts which are directly loadable on a TrueBeam linac. Methods: The robotic control system platform that allows total coordination of potentially all linac moving axes with beam (continuous, step-and-shoot, or combination thereof) becomes available in TrueBeam Developer Mode. Many complex trajectories are either geometric or can be described in analytical form, making the computational power, graphing and programmability available in a spreadsheet environment an easy and ideal vehicle for automatic trajectory generation. The spreadsheet environment allows also for parameterization of trajectories thus enabling the creation of entire families of trajectories using only a few variables. Standard spreadsheet functionality has been extended for powerful movie-like dynamic graphic visualization of the gantry, table, MLC, room, lasers, 3D observer placement and beam centerline all as a function of MU or time, for analysis of the motions before requiring actual linac time. Results: We used the tool to generate and deliver extended SAD “virtual isocenter” trajectories of various shapes such as parameterized circles and ellipses. We also demonstrated use of the tool in generating linac couch motions that simulate respiratory motion using analytical parameterized functions. Conclusion: The SAGE tool is a valuable resource to experiment with families of complex geometric trajectories for a TrueBeam Linac. It makes Developer Mode more accessible as a vehicle to quickly translate research ideas into machine readable scripts without programming knowledge. As an open source initiative, it also enables researcher collaboration on future developments. I am a full time employee at Varian Medical Systems, Palo Alto, California.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

Perspective on the Cosmic-ray Electron Spectrum above TeV

The AMS-02 has measured the cosmic-ray electron (plus positron) spectrum up to ∼TeV with unprecedented precision. The spectrum can be well described by a power law without any obvious features above 10 GeV. The satellite instrument Dark Matter Particle Explorer (DAMPE), which was launched a year ago, will measure the electron spectrum up to 10 TeV with high-energy resolution. The cosmic electrons beyond TeV may be attributed to few local cosmic-ray sources, such as supernova remnants. Therefore, spectral features, such as cut-off and bumps, can be expected at high energies. In this work, we provide a careful study on the perspective of the electron spectrum beyond TeV. We first examine our astrophysical source models on the latest leptonic data of AMS-02 to give a self-consistent picture. Then we focus on the discussion about the candidate sources, which could be electron contributors above TeV. Depending on the properties of the local sources (especially on the nature of Vela), DAMPE may detect interesting features in the electron spectrum above TeV in the future.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

The ArgoNeuT Experiment

The ArgoNeuT (Argon Neutrino Test) Experiment ran on the NuMI beam line at the Fermi National Accelerator Laboratory, from Sep 2009 to Feb 2010. It is the first stage of the US R and D effort on using Liquid Argon Time Projection Chambers (LArTPCs) as neutrino detectors. ArgoNeuT has collected thousands of beam neutrino events in the 0.1 -10 GeV energy range during its run and, apart from fulfilling its R and D goals, is now publishing physics results, including the first measurement of the inclusive muon neutrino charged current differential cross sections on argon. These proceedings will present these results, together with the perspectives for ongoing and future analyses, as well as ideas for running the detector in a test beam of charged particles.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗