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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Accelerating x-ray tracing for exascale systems using Kokkos

The upcoming exascale computing systems Frontier and Aurora will draw much of their computing power from GPU accelerators. The hardware for these systems will be provided by AMD and Intel, respectively, each supporting their own GPU programming model. The challenge for applications that harness one of these exascale systems will be to avoid lock-in and to preserve performance portability. We report here on our results of using Kokkos to accelerate a real-world application on NERSC's Perlmutter Phase 1 (using NVIDIA A100 accelerators) and Crusher, the testbed system for OLCF's Frontier (using AMD MI250X). By porting to Kokkos, we successfully ran the same X-ray tracing code on both systems and achieved speed-ups between 13 % and 66 % compared to the original CUDA code. Finally, these results are a highly encouraging demonstration of using Kokkos to accelerate production science code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Photodegradation accelerates ecosystem N cycling in a simulated California grassland

Abstract Photodegradation accelerates litter decay in arid grasslands where plant growth and litter decay are strongly controlled by precipitation and evapotranspiration. However, the effects of photodegradation on ecosystem C and N dynamics are not well understood. We examined the effects using an ecosystem biogeochemical model DayCent‐ UV with photodegradation explicitly represented and validated. The model was parameterized for a California grassland where photodegradation was documented to release CO 2 from litter. The model was parameterized with an inverse modeling approach using an extensive data set of six years of daily observed carbon and water gas exchange (gross primary production, ecosystem respiration, and evapotranspiration), soil temperature, and soil moisture. DayCent‐ UV correctly simulated the seasonal patterns of the observed gas exchange and closely simulated the inter‐annual variation in the gas exchange and biomass production rates. The simulations suggested that the inter‐annual variation is driven more by actual evapotranspiration than by precipitation because a large portion of precipitation is lost as runoff during wet years. Photodegradation in DayCent‐ UV accelerated C and N cycling, decreasing system C and N by 9.2% and 9.5% and C and N residence times by 9.4% and 18.2%. Accelerated N cycling made a greater fraction of system N available for plants, increasing net N mineralization and plant production for a given amount of system N. Increased net N mineralization was due to decreased immobilization by microbes in the aboveground organic matter. Photodegradation did not alter the control on plant production by evapotranspiration. These results suggest that at the ecosystem level, the central effect of photodegradation is to suppress microbial activity. We conclude that photodegradation accelerates N cycling at the expense of microbes in this grassland, making it more efficient in supporting plant growth for a given amount of N in the system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

OpenACC Unified Programming Environment for Multi-hybrid Acceleration with GPU and FPGA

Accelerated computing in HPC such as with GPU, plays a central role in HPC nowadays. However, in some complicated applications with partially different performance behavior is hard to solve with a single type of accelerator where GPU is not the perfect solution in these cases. We are developing a framework and transpiler allowing the users to program the codes with a single notation of OpenACC to be compiled for multi-hybrid accelerators, named MHOAT (Multi-Hybrid OpenACC Translator) for HPC applications. MHOAT parses the original code with directives to identify the target accelerating devices, currently supporting NVIDIA GPU and Intel FPGA, dispatching these specific partial codes to background compilers such as NVIDIA HPC SDK for GPU and OpenARC research compiler for FPGA, then assembles binaries for the final object with FPGA bitstream file. In this paper, we present the concept, design, implementation, and performance evaluation of a practical astrophysics simulation code where we successfully enhanced the performance up to 10 times faster than the GPU-only solution.

Boku, Taisuke↗
DOE OSTI2018

Interstellar Mapping and Acceleration Probe (IMAP): A New NASA Mission

The Interstellar Mapping and Acceleration Probe (IMAP) is a revolutionary mission that simultaneously investigates two of the most important overarching issues in Heliophysics today: the acceleration of energetic particles and interaction of the solar wind with the local interstellar medium. While seemingly disparate, these are intimately coupled because particles accelerated in the inner heliosphere play critical roles in the outer heliospheric interaction. Selected by NASA in 2018, IMAP is planned to launch in 2024. The IMAP spacecraft is a simple sun-pointed spinner in orbit about the Sun-Earth L1 point. IMAP’s ten instruments provide a complete and synergistic set of observations to simultaneously dissect the particle injection and acceleration processes at 1 AU while remotely probing the global heliospheric interaction and its response to particle populations generated by these processes. In situ at 1 AU, IMAP provides detailed observations of solar wind electrons and ions; suprathermal, pickup, and energetic ions; and the interplanetary magnetic field. For the outer heliosphere interaction, IMAP provides advanced global observations of the remote plasma and energetic ions over a broad energy range via energetic neutral atom imaging, and precise observations of interstellar neutral atoms penetrating the heliosphere. Complementary observations of interstellar dust and the ultraviolet glow of interstellar neutrals further deepen the physical understanding from IMAP. IMAP also continuously broadcasts vital real-time space weather observations. Finally, IMAP engages the broader Heliophysics community through a variety of innovative opportunities. This paper summarizes the IMAP mission at the start of Phase A development.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Residual entanglement of accelerated fermions is useful

The non-vanishing residual entanglement, between the fermionic modes in the infinite acceleration limit, does not violate CHSH inequality, therefore it is not non-local. In this paper, we study the usefulness of the residual fermionic entanglement in single mode approximation and beyond single mode approximation. It is shown that there are some cases where the CHSH inequality is not violated by the residual entanglement, but the state is useful for quantum teleportation. Conditions for the violation of the CHSH inequality in terms of the “presence probability” of the particle in different Rindler regions are given for the state to be useful for teleportation and superdense coding. - Highlights: • Werner state is shared between an inertial observer and a uniformly accelerated one. • Single mode and beyond single mode approximation are considered. • Usefulness of residual entanglement in the infinite acceleration limit is studied. • The CHSH inequality and the quantum teleportation are used as a criterion. • Useful states for quantum information processing are found in the infinite acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Co-targeting Deoxyribonucleic Acid–Dependent Protein Kinase and Poly(Adenosine Diphosphate-Ribose) Polymerase-1 Promotes Accelerated Senescence of Irradiated Cancer Cells

Purpose: To examine the effects of combined blockade of DNA-dependent protein kinase (DNA-PK) and poly(adenosine diphosphate-ribose) polymerase-1 (PARP-1) on accelerated senescence in irradiated H460 and A549 non-small cell lung cancer cells. Methods and Materials: The effects of KU5788 and AG014699 (inhibitors of DNA-PK and PARP-1, respectively) on clonogenic survival, DNA double-strand breaks (DSBs), apoptosis, mitotic catastrophe, and accelerated senescence in irradiated cells were examined in vitro. For in vivo experiments, H460 xenografts established in athymic nude mice were treated with BEZ235 (a DNA-PK, ATM, and phosphatidylinositol 3-kinase/mammalian target of rapamycin inhibitor) and AG014699 to determine effects on proliferation, DNA DSBs, and accelerated senescence after radiation. Results: Compared with either inhibitor alone, combination treatment with KU57788 and AG014699 reduced postradiation clonogenic survival and significantly increased persistence of Gamma-H2AX (γH2AX) foci in irradiated H460 and A549 cells. Notably, these effects coincided with the induction of accelerated senescence in irradiated cells as reflected by positive β-galactosidase staining, G2-M cell-cycle arrest, enlarged and flattened cellular morphology, increased p21 expression, and senescence-associated cytokine secretion. In irradiated H460 xenografts, concurrent therapy with BEZ235 and AG014699 resulted in sustained Gamma-H2AX (γH2AX) staining and prominent β-galactosidase activity. Conclusion: Combined DNA-PK and PARP-1 blockade increased tumor cell radiosensitivity and enhanced the prosenescent properties of ionizing radiation in vitro and in vivo. These data provide a rationale for further preclinical and clinical testing of this therapeutic combination.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

An approach to combine neutron and ion irradiation data to accelerate material qualification for nuclear reactors

Next-generation nuclear power plants are generally characterized by higher operating temperatures, increased neutron fluences and energies, and distinct corrosive coolant environments versus the existing light water reactor fleet. Whether using existing materials in new environments, newly developed materials tailored for these environments, or new manufacturing methods, the traditional decades-long approach for materials qualification does not facilitate rapid deployment. Ion irradiation has demonstrated success in reproducing material microstructure and select property evolution resulting from neutron irradiation with three to four orders of magnitude reduction in time and cost, making it an ideal candidate for accelerated irradiation testing. Because microstructure has a large impact on bulk material properties, limited neutron irradiation data at lower damage levels can in principle be combined with accelerated ion testing results and modeling and simulation to form an accurate prediction of microstructure evolution and select properties under different neutron irradiation conditions and at higher damage levels. The objective of this work is to present a conceptual framework of specific steps to fulfill several technical challenges associated with qualifying materials for performance in radiation environments on an accelerated time frame. A brief review of the regulatory landscape for materials in nuclear environments is presented, followed by additional overviews to understand the current state of the art for correlation of materials properties across radiation environments using experimental and computational methodologies. Finally, the roles of academia, national laboratories, and industry in the advancement of this accelerated materials qualification framework are discussed as a path forward, with possible case studies presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Preface to the 2024 advanced accelerator concepts proceedings

The 21st Advanced Accelerator Concepts (AAC) Workshop, held July 21–26, 2024, in Naperville, Illinois, continued the tradition of fostering innovation in next-generation particle acceleration. Jointly organized by Argonne National Laboratory, Fermi National Accelerator Laboratory, and Northern Illinois University, the workshop brought together researchers to explore transformative acceleration technologies. Furthermore, this preface to the proceedings provides key highlights and a brief overview of the workshop's structure.

Piot, Philippe [Argonne National Laboratory (ANL),↗
DOE OSTI2021

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accelerating scientific discoveries through data-driven innovations

Developing artificial intelligence (AI) and machine learning (ML) methods that can accelerate scientific discoveries and advance science has become one of the important research directions for the AI/ML research community. It has been gaining increasing attention from researchers in diverse scientific areas, including biomedical science, materials science, climate science, physics, chemistry, and many others. Data-driven AI/ML innovations to enable reliable predictions and optimal decision making for scientific discoveries face several critical challenges, among which are high system complexity, large search space, incomplete knowledge, and small data, all of which demand novel strategies to effectively address them. Meeting these challenges and thereby accelerating scientific discoveries and industrial innovations, calls for research that can take full advantage of the latest advances in AI/ML to integrate data-driven techniques with scientific knowledge and is able to execute them in modern high-performance computing (HPC) environments at scale. This Patterns special collection "Accelerating scientific discoveries through data-driven innovations" features articles that showcase the promising roles of AI/ML and data-driven modeling in accelerating scientific discoveries and may inspire the next wave of data-driven innovations in various scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Inviscid linear stability analysis of two vertical columns of different densities in a gravitational acceleration field

Here, we study the inviscid linear stability of a vertical interface separating two fluids of different densities and subject to a gravitational acceleration field parallel to the interface. In this arrangement, the two free streams are constantly accelerated, which means that the linear stability analysis is not amenable to Fourier or Laplace solution in time. Instead, we derive the equations analytically by the initial-value problem method and express the solution in terms of the well-known parabolic cylinder function. The results, which can be classified as an accelerating Kelvin–Helmholtz configuration, show that even in the presence of surface tension, the interface is unconditionally unstable at all wavemodes. This is a consequence of the ever increasing momentum of the free streams, as gravity accelerates them indefinitely. The instability can be shown to grow as the exponential of a quadratic function of time.

42 ENGINEERING↗
DOE OSTI2017

Particle acceleration in relativistic magnetic flux-merging events

Using analytical and numerical methods (fluid and particle-in-cell simulations) we study a number of model problems involving merger of magnetic flux tubes in relativistic magnetically dominated plasma. Mergers of current-carrying flux tubes (exemplified by the two-dimensional ‘ABC’ structures) and zero-total-current magnetic flux tubes are considered. In all cases regimes of spontaneous and driven evolution are investigated. We identify two stages of particle acceleration during flux mergers: (i) fast explosive prompt X-point collapse and (ii) ensuing island merger. The fastest acceleration occurs during the initial catastrophic X-point collapse, with the reconnection electric field of the order of the magnetic field. During the X-point collapse, particles are accelerated by charge-starved electric fields, which can reach (and even exceed) values of the local magnetic field. The explosive stage of reconnection produces non-thermal power-law tails with slopes that depend on the average magnetization $\unicode[STIX]{x1D70E}$ . For plasma magnetization $\unicode[STIX]{x1D70E}\leqslant 10^{2}$ the spectrum power-law index is $p>2$ ; in this case the maximal energy depends linearly on the size of the reconnecting islands. For higher magnetization, $\unicode[STIX]{x1D70E}\geqslant 10^{2}$ , the spectra are hard, $p<2$ , yet the maximal energy $\unicode[STIX]{x1D6FE}_{\text{max}}$ can still exceed the average magnetic energy per particle, ${\sim}\unicode[STIX]{x1D70E}$ , by orders of magnitude (if $p$ is not too close to unity). The X-point collapse stage is followed by magnetic island merger that dissipates a large fraction of the initial magnetic energy in a regime of forced magnetic reconnection, further accelerating the particles, but proceeds at a slower reconnection rate.

Physics↗
DOE OSTI2022

On the control of electron heating for optimal laser radiation pressure ion acceleration

We study the onset of electron heating in intense laser–solid interactions and its impact on the spectral quality of radiation pressure accelerated ions in both hole boring and light sail regimes. Two- and three-dimensional particle-in-cell (PIC) simulations are performed over a wide range of laser and target parameters and reveal how the pulse duration, profile, polarization and target surface stability control the electron heating, the dominant ion acceleration mechanisms and the ion spectra. We find that the onset of strong electron heating is associated with the growth of the Rayleigh–Taylor-like instability at the front surface and must be controlled to produce high-quality ion beams, even when circularly polarized lasers are employed. We define a threshold condition for the maximum duration of the laser pulse that allows mitigation of electron heating and radiation pressure acceleration of narrow energy spread ion beams. The model is validated by three-dimensional PIC simulations, and the few experimental studies that reported low energy spread radiation pressure accelerated ion beams appear to meet the derived criteria. The understanding provided by our work will be important in guiding future experimental developments, for example for the ultrashort laser pulses becoming available at state-of-the-art laser facilities, for which we predict that proton beams with $\sim$ 150–250 MeV, $\sim$ 30% energy spread, and a total laser-to-proton conversion efficiency of $\sim$ 20% can be produced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Tailoring the Interfacial Interactions of Porous Polymer Membranes to Accelerate Atomic Layer Deposition: The Latent Path to Antifouling Membranes

Atomic layer deposition (ALD) is a powerful strategy to engineer hybrid organic-inorganic membranes with emergent functionalities. The combination of atomic-level thickness control, a wide materials palette, and unprecedented conformality allows the physiochemical properties (e.g., hydrophilicity) of mesoporous polymer membranes to be precisely tuned. The nucleation of ALD material growth on polymer surfaces relies on Lewis acid-base interactions and remains an overlooked motif with tremendous potential to accelerate ALD nucleation and growth. Strategies to enhance these interactions could enable desirable properties such as antifouling behavior to be imparted on inert polymer surfaces that lack the necessary functional groups for ALD nucleation. Here, in this study, we demonstrate that the reactivity of polyacrylonitrile (PAN) membranes toward ALD metal oxide (MO) precursors with Lewis acid characteristics is enhanced by introducing strong Lewis base functional groups (amidoxime: Am) on the PAN backbone (Am-PAN). The resulting Lewis acid-base interactions accelerate the MO nucleation in Am-PAN and reduce the number of deposition cycles required to achieve hydrophilicity compared with the untreated PAN membrane. Unveiling the reaction mechanism, in situ Fourier transform infrared (FTIR) spectroscopy measurements established enhanced interaction dynamics between the ALD MO precursors and the Am-PAN membrane, unlike the PAN membrane. Spectroscopic ellipsometry and thermogravimetric analysis measurements revealed higher MO loadings in Am-PAN membranes compared to PAN membranes for the same number of ALD cycles. We found that strong Lewis acid-base interactions accelerated the ALD for a range of materials including Al 2 O 3 , TiO 2 , SnO 2 , and ZnO. More broadly, our work demonstrates that tailoring metal-precursor-polymer interactions is a powerful strategy to accelerate and modulate the ALD. We used this design strategy to fabricate Al 2 O 3 -Am-PAN hybrid membranes that showed 2-fold higher antifouling capability compared to pristine PAN membranes prepared with an equivalent number of Al 2 O 3 ALD cycles. Our approach expands the scope of design options for fouling-resistant porous hybrid inorganic-organic membranes and may ultimately reduce the operational costs of water treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Acceleration of Oxygen Ions In Dipolarization Events: 2. PSBL Distributions

Abstract This paper represents the second part of an investigation of the acceleration of energetic oxygen ions from encounters with a dipolarization front (DF), based on test particle tracing in the fields of an MHD simulation. In this paper, we focus on distributions in the plasma sheet boundary layer (PSBL). O + beams close to the plasma sheet boundary are found to be less pronounced and/or delayed against the H + beams. The reason is that these particles are accelerated by nonadiabatic motion in the duskward electric field such that O + ions gain the same amount of energy, but only 1/4 of the speed of protons. This causes a delay and larger equatorward displacement by the E × B drift. In contrast, the O + beams somewhat deeper inside the plasma sheet, where previously multiple proton beams were found, are accelerated at an earthward propagating DF just like H + , forming a field‐aligned beam at a similar speed as the lowest‐energy H + beam. We found that the source location depends on the adiabaticity of the orbit. For larger adiabaticity, the beam ions originate initially from the outer plasma sheet, but later from the opposite PSBL or lobe, but for low adiabaticity, sources are well inside the plasma sheet. The energy gained from a single encounter of a DF is comparable to the kinetic energy associated with the front speed. Assuming maximum speeds of 500–1,000 km/s, this yields a mass dependent acceleration of about 1–5 keV for protons and 20–80 keV for oxygen ions, independent of their charge state.

Birn, J.↗
DOE OSTI2018

Isolated proton bunch acceleration by a petawatt laser pulse

Often, the interpretation of experiments concerning the manipulation of the energy distribution of laser-accelerated ion bunches is complicated by the multitude of competing dynamic processes simultaneously contributing to recorded ion signals. Here we demonstrate experimentally the acceleration of a clean proton bunch. This was achieved with a microscopic and three-dimensionally confined near critical density plasma, which evolves from a 1 µm diameter plastic sphere, which is levitated and positioned with micrometer precision in the focus of a Petawatt laser pulse. The emitted proton bunch is reproducibly observed with central energies between 20 and 40 MeV and narrow energy spread (down to 25%) showing almost no low-energetic background. Together with three-dimensional particle-in-cell simulations we track the complete acceleration process, evidencing the transition from organized acceleration to Coulomb repulsion. This reveals limitations of current high power lasers and viable paths to optimize laser-driven ion sources.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Acceleration of U.S. Southeast and Gulf coast sea-level rise amplified by internal climate variability

While there is evidence for an acceleration in global mean sea level (MSL) since the 1960s, its detection at local levels has been hampered by the considerable influence of natural variability on the rate of MSL change. Here we report a MSL acceleration in tide gauge records along the U.S. Southeast and Gulf coasts that has led to rates (>10 mm yr -1 since 2010) that are unprecedented in at least 120 years. We show that this acceleration is primarily induced by an ocean dynamic signal exceeding the externally forced response from historical climate model simulations. However, when the simulated forced response is removed from observations, the residuals are neither historically unprecedented nor inconsistent with internal variability in simulations. A large fraction of the residuals is consistent with wind driven Rossby waves in the tropical North Atlantic. This indicates that this ongoing acceleration represents the compounding effects of external forcing and internal climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

HAWC observations of the acceleration of very-high-energy cosmic rays in the Cygnus Cocoon

We report cosmic rays with energies up to a few PeV are known to be accelerated within the Milky Way. Traditionally, it has been presumed that supernova remnants were the main source of these very-high-energy cosmic rays, but theoretically it is difficult to accelerate protons to PeV energies and observationally there simply is no evidence of the remnants being sources of hadrons with energies above a few tens of TeV. One possible source of protons with those energies is the Galactic Centre region9. Here, we report observations of 1–100 TeV γ rays coming from the ‘Cygnus Cocoon’, which is a superbubble that surrounds a region of massive star formation. These γ rays are likely produced by 10–1,000 TeV freshly accelerated cosmic rays that originate from the enclosed star-forming region Cyg OB2. Until now it was not known that such regions could accelerate particles to these energies. The measured flux likely originates from hadronic interactions. The spectral shape and the emission profile of the Cocoon changes from GeV to TeV energies, which reveals the transport of cosmic particles and historical activity in the superbubble.

79 ASTRONOMY AND ASTROPHYSICS↗