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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

What is the Universe made of?

A team of physicists and astrophysicists at Los Alamos National Laboratory, in collaboration with leading universities around the country, are using the Laboratory’s supercomputers to simulate the Big Bang nucleosynthesis and the early universe to unprecedented precision. These researchers developed a code, called BURST that describes the universe from a time of a few seconds after the Big Bang to several hundred thousand years later. BURST allows physicists to study the microscopic, quantum nature of fundamental particles — like nuclei and the ghostly, weakly interacting neutrinos — by simulating the universe at its largest, cosmological scale. BURST simultaneously describes all the particles present in the early universe as they develop, tracking their evolution, particularly the amounts of light nuclei fused in the cosmic soup.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Supercomputing Pipelines Search for Therapeutics Against COVID-19

The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.

60 APPLIED LIFE SCIENCES↗

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins

Oak Ridge National Laboratory (ORNL) is pleased to provide our response to the NITRD RFI on Digital Twins Research and Development. Digital twins are virtual representations of physical systems, leveraging real-time data to simulate and predict behaviors. ORNL is advancing digital twin technology across various disciplines, including neutron scattering, networking, science ecosystems, supercomputing, secure facilities, mobility technologies, materials design and discovery, power systems, fusion reactors, biological sciences, and earth observation. These efforts aim to enhance scientific research, operational efficiency, and decision-making processes. ORNL facilities, such as the High Flux Isotope Reactor (HFIR), Grid-C, Spallation Neutron Source (SNS), and Oak Ridge Leadership Computing Facility (OLCF), provide the infrastructure to develop and demonstrate these digital twin technologies. In this document, we lay out key challenges, research gaps, and future opportunities based on our experience with digital twins that aim to serve as useful contributions towards a National Digital Twins R&D Strategic Plan. In the remaining document, we address nine of the thirteen topic areas specified in the RFI.

97 MATHEMATICS AND COMPUTING↗

Continuous Integration and Delivery for HPC

Continuous integration, delivery, and deployment (CICD) is widely used in DevOps communities, as it allows for teams of all sizes to deploy rapidly-changing hardware and software resources quickly and confidently. In this paper, we will describe how University of Colorado Boulder Research Computing has adopted these practices on the RMACC Summit supercomputer to allow system engineers and researchers alike to capitalize on the benefits of CICD-centric development workflows. We will introduce the topic of CICD at a high level and describe how such practices can ease common software management challenges for High-Performance Computing (HPC) resources. We will then document the infrastructure deployed for Summit, and explain how software such as Jenkins and Singularity enabled adaptation for an HPC environment. We will conclude with two case studies discussing the use of our CICD infrastructure: one case study from the perspective of a system engineer maintaining user-facing resources, and the other case study from the perspective of a researcher developing, maintaining, and using the MFiX-Exa codebase.

97 MATHEMATICS AND COMPUTING↗

Earth Scientists Shake Things up on Titan

Two recent projects have used the Cray XK7 Titan supercomputer at the US Department of Energy's Oak Ridge National Laboratory to study Earth's dynamics, specifically seismology-related studies. Using Titan, one team of researchers modeled Earth's interior using earthquake data, while a second team developed physics-based earthquake simulations for disaster management applications. Together, the projects demonstrate how leadership-class supercomputing provides context to scientific discussions and informs decision making among civic leaders.

58 GEOSCIENCES↗

2022 Agnew and Metropolis Postdoc Fellow Showcase Event Book

Agnew National Security Postdoc Fellows pursue cutting-edge experimental, theoretical, computational science, and engineering research aligned with the national security mission. Metropolis Postdoc Fellows pursue cutting-edge research in the areas of computational and computer science, physics, and engineering. Computer simulation capabilities are developed in support of the stockpile stewardship program together with broader national nuclear security needs. Fellows have access to some of the most powerful supercomputers in the world to perform pioneering research.

42 ENGINEERING↗

Los Alamos on Radio Café: Ludmil Alexandrov

In a creative breakthrough in cancer research, Ludmil Alexandrov, the J. Robert Oppenheimer Distinguished Postdoctoral Fellow at Los Alamos National Laboratory, combines Big Data, supercomputing and machine-learning to identify the telltale mutations of cancer. Knowing these mutational signatures can help researchers develop new methods of prevention.

59 BASIC BIOLOGICAL SCIENCES↗

Quantum Hamiltonian Physics with Supercomputers

The vision of solving the nuclear many-body problem in a Hamiltonian framework with fundamental interactions tied to QCD via Chiral Perturbation Theory is gaining support. The goals are to preserve the predictive power of the underlying theory, to test fundamental symmetries with the nucleus as laboratory and to develop new understandings of the full range of complex quantum phenomena. Advances in theoretical frameworks (renormalization and many-body methods) as well as in computational resources (new algorithms and leadership-class parallel computers) signal a new generation of theory and simulations that will yield profound insights into the origins of nuclear shell structure, collective phenomena and complex reaction dynamics. Fundamental discovery opportunities also exist in such areas as physics beyond the Standard Model of Elementary Particles, the transition between hadronic and quark–gluon dominated dynamics in nuclei and signals that characterize dark matter. I will review some recent achievements and present ambitious consensus plans along with their challenges for a coming decade of research that will build new links between theory, simulations and experiment. Opportunities for graduate students to embark upon careers in the fast developing field of supercomputer simulations is also discussed.

Physics↗

Extreme Heterogeneity 2018 - Productive Computational Science in the Era of Extreme Heterogeneity: Report for DOE ASCR Workshop on Extreme Heterogeneity

The 2018 Basic Research Needs Workshop on Extreme Heterogeneity identified five Priority Research Directions for realizing the capabilities needed to address the challenges posed in this era of rapid technological change. This report captures the outcomes of that workshop. In the context of extreme heterogeneity, it defines basic research needs and opportunities in computer science research to develop smart and trainable operating and runtime systems, programming environments, and predictive tools that will make future systems easier to adapt to scientists’ computing needs and easier for facilities to deploy securely.

97 MATHEMATICS AND COMPUTING↗

SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations

The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Iowa State University – Final Report for SciDAC3/NUCLEI project

The Iowa State University (ISU) contributions to the NUCLEI project are focused on developing, implementing and running an efficient and scalable configuration interaction code (Many-Fermion Dynamics – nuclear or MFDn) for leadership class supercomputers addressing forefront research problems in low-energy nuclear physics. We investigate nuclear structure and reactions with realistic nucleon-nucleon (NN) and three-nucleon (3N) interactions. We select a few highlights from our work that has produced a total of more than 82 refereed publications and more than 109 invited talks under SciDAC3/NUCLEI.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cyber-Infrastructure for Data-Intensive Geospatial Computing

With the recent advent of heterogeneous High-performance Computing (HPC) to handle EO “Big Data” workloads, there is a need for a unified Cyber-infrastructure (CI) platform that can bridge the best of many HPC worlds. In this chapter, we discuss such a CI platform being developed at Geographic Information Science and Technology (GIST) group using novel and innovative techniques, and emerging technologies that are scalable to large-scale supercomputers. The CI platform utilizes a wide variety of computing such as GPGPU, distributed, real-time and cluster computing, which are being brought together architecturally to enable data-driven analysis, scientific understanding of earth system models, and research collaboration. This development addresses the need for close integration of EO and other geospatial information in the face of growing volumes of the data, and facilitates spatio-temporal analysis of disparate and dynamic data streams. Horizontal scalability and linear throughput are supported in the heart of the platform itself. It is being used to support very broad application areas, ranging from high-resolution settlement mapping, national bioenergy infrastructure to urban information and mobility systems. The platform provides spatio-temporal decision support capabilities in planning, policy and operational missions for US federal agencies. Also, the platform is designed to be functionally and technologically sustainable for continued support of the US energy and environment mission for the coming decades.

Karthik, Rajasekar↗

Streaming Large-Scale Microscopy Data to a Supercomputing Facility

Data management is a critical component of modern experimental workflows. As data generation rates increase, transferring data from acquisition servers to processing servers via conventional file-based methods is becoming increasingly impractical. The 4D Camera at the National Center for Electron Microscopy generates data at a nominal rate of 480 Gbit s -1 (87,000 frames s -1 ⁠), producing a 700 GB dataset in 15 s. To address the challenges associated with storing and processing such quantities of data, we developed a streaming workflow that utilizes a high-speed network to connect the 4D Camera’s data acquisition system to supercomputing nodes at the National Energy Research Scientific Computing Center, bypassing intermediate file storage entirely. In this work, we demonstrate the effectiveness of our streaming pipeline in a production setting through an hour-long experiment that generated over 10 TB of raw data, yielding high-quality datasets suitable for advanced analyses. Additionally, we compare the efficacy of this streaming workflow against the conventional file-transfer workflow by conducting a postmortem analysis on historical data from experiments performed by real users. Our findings show that the streaming workflow significantly improves data turnaround time, enables real-time decision-making, and minimizes the potential for human error by eliminating manual user interactions.

4D-STEM↗

Research Software Engineering at Oak Ridge National Laboratory

Research software engineers (RSE) play a vital role in scientific discoveries worldwide. They lead the core development of the applications, libraries, and tools that enable today’s supercomputers to process the vast volumes of data generated from the world’s most extensive and complicated scientific instruments and facilities. This article describes the mission, culture, and practices of RSE teams at Oak Ridge National Laboratory (ORNL), including their team dynamics and composition, work ethics, standard practices, and ever-evolving skill sets vital to pursuing scientific innovations and implementing novel ideas. We describe the lessons learned from specific activities that contribute to shaping the identity and growth of RSE roles at ORNL. Lastly, we provide our view for the near future on effective strategies for establishing, leading, and nurturing RSE teams and building a thriving community in collaboration with science stakeholders.

42 ENGINEERING↗

The Origins of Matter on Near-Exascale Supercomputing

This LDRD addressed one of the central questions in physics today: the lack of antimatter relative to matter in the universe. If antimatter and matter existed in equal amounts they would have annihilated into radiation and we would not exist today. DOE is funding experiments to investigate processes that could lead to lepton number violation and the resulting neutrino-less double beta decay (0nbb) signal that may be observed (lepton number is a property of elementary particles similar to electric charge and lepton number violation would explain the matter-antimatter imbalance). However, even if the 0nbb decay is detected in these experiments, the physics mechanism that violates lepton number would not be known, as there are several candidates. Determining the appropriate mechanism from the experimental data requires theoretical calculations. Theoretical effort in the field has focused on long-range 0nbb decay mechanisms associated with the exchange of light neutrinos between two nucleons. An equally important set of mechanisms are associated with the exchange of heavy particles and short-range physics, including the exchange of massive Majorana neutrinos. Calculating the event rate for 0nbb decays for candidate theories involving heavy particle exchange requires large-scale Lattice simulations of the underlying fundamental theory of Quantum Chromodynamics (QCD). We have performed these simulations on the LLNL supercomputers and have calculated the necessary matrix elements of short-range operators that arise from the exchange of heavy mediators that contribute to 0nbb decay via the leading pion exchange diagrams. Our published results can now be used as input to effective field theory calculations to calculate the 0nbb decay rate for the nuclei involved in the various experimental detectors. In the process of this work we entered the 2018 Gordon Bell Prize competition (the highest prize in scientific supercomputing) with our innovative and highly optimized code and methods and were selected as one of the six international finalists. During this effort we helped with the bring-up of the new LLNL Sierra and Lassen supercomputers by identifying hardware and software problems. Aiming towards the next step of this research, involving the sub-leading nucleon-nucleon direct vertex, we have developed algorithms and codes that will play a significant role in future Lattice QCD calculations involving nucleon-nucleon interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Toward Automated Detection of Portability Bugs in Kokkos Parallel Programs

Performance-portable programming frameworks provide abstractions for parallel execution to allow easily porting an application to multiple backend programming models, such as CUDA, HIP, and OpenMP. However, programs may still have portability bugs that manifest only on specific backends. Traditional testing is ineffective in discovering these bugs, as it would require concrete execution on all supported hardware configurations for a potentially infinite set of inputs. To mitigate this issue, we focused on a specific programming framework, Kokkos, and identified several categories of common portability bugs. We then developed Klokkos, a static analysis approach based on symbolic execution that can run on commodity hardware, before execution on supercomputers. As a proof-of-concept, we ran Klokkos on examples encoding the identified bugs. Our results show that Klokkos is effective, efficient, and precise: it detected all the considered bugs, quickly, and without any false positives. Although preliminary, our results motivate further research and development in this direction.

Kale, Vivek↗