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At least 1,675 records · Page 93

Evaluation of pre-training large language models on leadership-class supercomputers

Large language models (LLMs) have arisen rapidly to the center stage of artificial intelligence as the foundation models applicable to many downstream learning tasks. However, how to effectively build, train, and serve such models for many high-stake and first-principle-based scientific use cases are both of great interests and of great challenges. Moreover, pre-training LLMs with billions or even trillions of parameters can be prohibitively expensive not just for academic institutions, but also for well-funded industrial and government labs. Furthermore, the energy cost and the environmental impact of developing LLMs must be kept in mind. Here, in this work, we conduct a first-of-its-kind performance analysis to understand the time and energy cost of pre-training LLMs on the Department of Energy (DOE)’s leadership-class supercomputers. Employing state-of-the-art distributed training techniques, we evaluate the computational performance of various parallelization approaches at scale for a range of model sizes, and establish a projection model for the cost of full training. Our findings provide baseline results, best practices, and heuristics for pre-training such large models that should be valuable to HPC community at large. We also offer insights and optimization strategies for using the first exascale computing system, Frontier, to train models of the size of GPT-3 and beyond.

97 MATHEMATICS AND COMPUTING↗

Demonstrating the data center as a flexible grid asset using a C-HIL setup

Increasing data center demand is outpacing grid infrastructure development. Artificial intelligence workloads and hyperscale cloud growth are creating unprecedented demand for power, while traditional grid expansion faces multiyear development timelines. Verrus is developing an innovative datacenter solution for this challenge, data centers that act as active grid-supportive assets rather than passive loads. Our approach integrates a novel grid-aware power flow management system with battery energy storage systems(BESS) into a microgrid-controlled, medium-voltage power distribution architecture that delivers critical capabilities, such as: * Fast response to grid disturbances such over/ under voltage or over/ under frequency * Demand flexibility that can service requests from the utility within 10 s * Uninterrupted transition to islanded operation during grid outages * Continuous uptime assurance for compute loads while maintaining all customer service level agreements. Through Verrus' strategic partnership with the National Renewable Energy Laboratory (NREL), these capabilities were validated using NREL's Advanced Research on Integrated Energy Systems (ARIES) virtual emulation environment to model a 70-MW grid-interactive data center. This paper outlines the design, methodology, and results of this emulated deployment, demonstrating that data centers can provide both critical load resilience and ancillary grid support without compromising uptime requirements. Specifically, we present a digital real time simulation of a 70 MW data center integrated with a physical microgrid controller, and demonstrate the data center response in the event of a grid voltage and frequency event, utility demand response request and utility outage.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Scalable Knowledge Graph Analytics at 136 Petaflop/s

We are motivated by newly proposed methods for data mining large-scale corpora of scholarly publications, such as the full biomedical literature, which may consist of tens of millions of papers spanning decades of research. In this setting, analysts seek to discover how concepts relate to one another. They construct graph representations from annotated text databases and then formulate the relationship-mining problem as one of computing all-pairs shortest paths (APSP), which becomes a significant bottleneck. In this context, we present a new high-performance algorithm and implementation of the Floyd-Warshall algorithm for distributed-memory parallel computers accelerated by GPUs, which we call DSNAPSHOT (Distributed Accelerated Semiring All-Pairs Shortest Path). For our largest experiments, we ran DSNAPSHOT on a connected input graph with millions of vertices using 4, 096nodes (24,576GPUs) of the Oak Ridge National Laboratory's Summit supercomputer system. We find DSNAPSHOT achieves a sustained performance of 136×1015 floating-point operations per second (136petaflop/s) at a parallel efficiency of 90% under weak scaling and, in absolute speed, 70% of the best possible performance given our computation (in the single-precision tropical semiring or “min-plus” algebra). Looking forward, we believe this novel capability will enable the mining of scholarly knowledge corpora when embedded and integrated into artificial intelligence-driven natural language processing workflows at scale.

Kannan, Ramakrishnan {ramki}↗

A simple data-driven level finding method of many-electron atoms and heavy nuclei based on statistical outlier detection

Here, we report a simple and pure data-driven method to find new energy levels of quantum many-body systems only from observed line wavelengths. In our method, all the possible combinations are computed from known energy levels and wavelengths of unidentified lines. As each excited state exhibits many transition lines to different lower levels, the true levels should be reconstructed coincidentally from many level-line combinations, while the wrong combinations distribute randomly. Such a coincidence can be easily detected statistically. We demonstrate this statistical method by finding new levels for various atomic and nuclear systems from unidentified line lists available online.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Gravitational Focusing and the Computation of an Accurate Moon/Mars Cratering Ratio

There have been a number of attempts to use asteroid populations to simultaneously compute cratering rates on the Moon and bodies elsewhere in the Solar System to establish the cratering ratio (e.g., [1],[2]). These works use current asteroid orbit population databases combined with collision rate calculations based on orbit intersections alone. As recent work on meteoroid fluxes [3] have highlighted, however, collision rates alone are insufficient to describe the cratering rates on planetary surfaces - especially planets with stronger gravitational fields than the Moon, such as Earth and Mars. Such calculations also need to include the effects of gravitational focusing, whereby the spatial density of the slower-moving impactors is preferentially "focused" by the gravity of the body. This leads overall to higher fluxes and cratering rates, and is highly dependent on the detailed velocity distributions of the impactors. In this paper, a comprehensive gravitational focusing algorithm originally developed to describe fluxes of interplanetary meteoroids [3] is applied to the collision rates and cratering rates of populations of asteroids and long-period comets to compute better cratering ratios for terrestrial bodies in the Solar System. These results are compared to the calculations of other researchers.

Matney, Mark J.↗

Towards Flange-to-Flange Turbopump Simulations for Liquid Rocket Engines

The primary objective of this research is to support the design of liquid rocket systems for the Advanced Space Transportation System. Since the space launch systems in the near future are likely to rely on liquid rocket engines, increasing the efficiency and reliability of the engine components is an important task. One of the major problems in the liquid rocket engine is to understand fluid dynamics of fuel and oxidizer flows from the fuel tank to plume. Understanding the flow through the entire turbopump geometry through numerical simulation will be of significant value toward design. This will help to improve safety of future space missions. One of the milestones of this effort is to develop, apply and demonstrate the capability and accuracy of 3D CFD methods as efficient design analysis tools on high performance computer platforms. The development of the MPI and MLP versions of the INS3D code is currently underway. The serial version of INS3D code is a multidimensional incompressible Navier-Stokes solver based on overset grid technology. INS3D-MPI is based on the explicit massage-passing interface across processors and is primarily suited for distributed memory systems. INS3D-MLP is based on multi-level parallel method and is suitable for distributed-shared memory systems. For the entire turbopump simulations, moving boundary capability and an efficient time-accurate integration methods are build in the flow solver. To handle the geometric complexity and moving boundary problems, overset grid scheme is incorporated with the solver that new connectivity data will be obtained at each time step. The Chimera overlapped grid scheme allows subdomains move relative to each other, and provides a great flexibility when the boundary movement creates large displacements. The performance of the two time integration schemes for time-accurate computations is investigated. For an unsteady flow which requires small physical time step, the pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive. The current geometry for the LOX boost turbopump has various rotating and stationary components, such as inducer, stators, kicker, hydrolic turbine, where the flow is extremely unsteady. Figure 1 shows the geometry and computed surface pressure of the inducer. The inducer and the hydrolic turbine rotate in different rotational speed.

Kiris, Cetin↗

Integrated Modeling of Advanced Opto-Mechanical Systems

The design of optical hardware for space applications is particularly challenging when developing high performance, novel systems that have no precedent. Integrated modeling and analysis of such opto-mechanical systems seeks to describe the end-to-end performance of the hardware using mission-relevant metrics. This multidisciplinary analysis might start with thermal disturbances from observation maneuvers, compute the system temperatures, compute the distorted positions and shapes of the hardware and compute the resulting optical performance. Dynamic disturbances such as reaction wheel imbalance or inertia imbalance of optical delay lines might be applied to a structural dynamic model and used in a guidance and control analysis. Mission-relevant science metrics might include wavefront quality, pointing error or imaging stability. Assembling a tool chain that can be both nimble and effective when scaled to the high fidelity models of detail design has been challenging. An integrated thermal, mechanical and optical analysis capability suitable for detail design has been developed and verified through experimental measurement. This capability was used in the design of flight-like breadboard hardware and development of a test apparatus that established both the level of performance of the hardware and the validity of the analysis. The analysis includes prediction of the thermal environment of the test chamber, detailed temperature distributions on the breadboard hardware, fine scale deformations of the optical elements, and computation of the wavefront quality using geometric optics. A battery of tests were conducted to assess the experiment data acquisition, measurement and control system and to establish the performance of the hardware design and accuracy of the integrated modeling. Thermal loads that represent operational observing maneuvers were imposed and the hardware optical performance was measured and compared to analytical predictions.

optomechanical analysis↗

Air System Information Management

I flew to Washington last week, a trip rich in distributed information management. Buying tickets, at the gate, in flight, landing and at the baggage claim, myriad messages about my reservation, the weather, our flight plans, gates, bags and so forth flew among a variety of travel agency, airline and Federal Aviation Administration (FAA) computers and personnel. By and large, each kind of information ran on a particular application, often specialized to own data formats and communications network. I went to Washington to attend an FAA meeting on System-Wide Information Management (SWIM) for the National Airspace System (NAS) (http://www.nasarchitecture.faa.gov/Tutorials/NAS101.cfm). NAS (and its information infrastructure, SWIM) is an attempt to bring greater regularity, efficiency and uniformity to the collection of stovepipe applications now used to manage air traffic. Current systems hold information about flight plans, flight trajectories, weather, air turbulence, current and forecast weather, radar summaries, hazardous condition warnings, airport and airspace capacity constraints, temporary flight restrictions, and so forth. Information moving among these stovepipe systems is usually mediated by people (for example, air traffic controllers) or single-purpose applications. People, whose intelligence is critical for difficult tasks and unusual circumstances, are not as efficient as computers for tasks that can be automated. Better information sharing can lead to higher system capacity, more efficient utilization and safer operations. Better information sharing through greater automation is possible though not necessarily easy.

Filman, Robert E.↗

Tri-Sectional Approximation of the Shortest Path to Long-Term Voltage Stability Boundary with Distributed Energy Resources

Ensuring long-term voltage stability is critical for reliable operations of power grids. High share of distributed energy resources (DERs) can create complicated system operation modes that may invalidate the traditional long-term voltage stability analysis based on typical operation modes. To address this challenge, this paper investigates how to compute the shortest path to the voltage stability boundary in the DER aggregated load space with large dispersion. Instead of working in the Euclidean space, we establish the analysis and computations on the algebraic power flow manifold to better capture the curvature change of the shortest path along the direction of losing stability. A modified optimal control framework is presented for obtaining the ground-truth of the smooth shortest path on the manifold. To efficiently and accurately solve for the shortest path, we further leverage the geometric features of the power flow manifold and propose a tri-sectional approximation model that is scalable for large-scale systems. Several numerical examples, up to the 1354-bus system, with different DER penetration levels and high dimensional renewable power injection variations are evaluated. The simulation results demonstrate that the tri-sectional approximation achieves high accuracy and efficiency to approximate the shortest path to the voltage stability boundary.

24 POWER TRANSMISSION AND DISTRIBUTION↗

SBbadger: biochemical reaction networks with definable degree distributions

Abstract Motivation An essential step in developing computational tools for the inference, optimization and simulation of biochemical reaction networks is gauging tool performance against earlier efforts using an appropriate set of benchmarks. General strategies for the assembly of benchmark models include collection from the literature, creation via subnetwork extraction and de novo generation. However, with respect to biochemical reaction networks, these approaches and their associated tools are either poorly suited to generate models that reflect the wide range of properties found in natural biochemical networks or to do so in numbers that enable rigorous statistical analysis. Results In this work, we present SBbadger, a python-based software tool for the generation of synthetic biochemical reaction or metabolic networks with user-defined degree distributions, multiple available kinetic formalisms and a host of other definable properties. SBbadger thus enables the creation of benchmark model sets that reflect properties of biological systems and generate the kinetics and model structures typically targeted by computational analysis and inference software. Here, we detail the computational and algorithmic workflow of SBbadger, demonstrate its performance under various settings, provide sample outputs and compare it to currently available biochemical reaction network generation software. Availability and implementation SBbadger is implemented in Python and is freely available at https://github.com/sys-bio/SBbadger and via PyPI at https://pypi.org/project/SBbadger/. Documentation can be found at https://SBbadger.readthedocs.io. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

Distributed processing on the Space Shuttle - A case study

A Power Extension Package (PEP) has been designed to provide additional electrical power and energy during Shuttle sortie missions. The considered investigation was conducted to determine the most suitable allocation of PEP monitoring and control functions between the Orbiter's existing (centralized) Systems Management General Purpose Computer and an embedded PEP processor. PEP monitoring and control functions are examined, and a configuration definition is considered, taking into account the 'functional migration' process, function allocation criteria, and candidate functional configurations. A trade study is conducted, giving attention to an assessment of four candidate configurations. Assessment factors are related to cost, development risk, aspects of reliability and safety, PEP design complexity, PEP/STS integration complexity, flight operations, and launch/landing site operations. A thorough (subjective) assessment of the PEP system life cycle indicates substantial benefits from a distributed processing approach.

Schoonmaker, P. B.↗

Machine Learning Analysis of Hydrologic Exchange Flows and Transit Time Distributions in a Large Regulated River

Hydrologic exchange between river channels and adjacent subsurface environments is a key process that influences water quality and ecosystem function in river corridors. High-resolution numerical models were often used to resolve the spatial and temporal variations of exchange flows, which are computationally expensive. In this study, we adopt Random Forest (RF) and Extreme Gradient Boosting (XGB) approaches for deriving reduced order models of hydrologic exchange flows and associated transit time distributions, with integrated field observations (e.g., bathymetry) and hydrodynamic simulation data (e.g., river velocity, depth). The setup allows an improved understanding of the influences of various physical, spatial, and temporal factors on the hydrologic exchange flows and transit times. The predictors also contain those derived using hybrid clustering, leveraging our previous work on river corridor system hydromorphic classification. The machine learning-based predictive models are developed and validated along the Columbia River Corridor, and the results show that the top parameters are the thickness of the top geological formation layer, the flow regime, river velocity, and river depth; the RF and XGB models can achieve 70% to 80% accuracy and therefore are effective alternatives to the computational demanding numerical models of exchange flows and transit time distributions. Each machine learning model with its favorable configuration and setup have been evaluated. The transferability of the models to other river reaches and larger scales, which mostly depends on data availability, is also discussed.

97 MATHEMATICS AND COMPUTING↗

Portable Software Environment for Ultrahigh-Resolution ELM Development on GPUs

This paper presents our endeavors in developing the large-scale, ultra-high-resolution E3SM Land Model (uELM), specifically designed for exascale computers furnished with accelerators such as Nvidia GPUs. The uELM is a sophisticated code that substantially relies on High-Performance Computing (HPC) environments, necessitating particular machine and software configurations. To facilitate community-based uELM developments employing GPUs, we have created a portable, standalone software environment preconfigured with uELM input datasets, simulation cases, and source code. This environment, utilizing Docker, encompasses all essential code, libraries, and system software for uELM development on GPUs. It also features a functional unit test framework and an offline model testbed for comprehensive numerical experiments. From a technical perspective, the paper discusses GPU-ready container generations, uELM code management, and input data distribution across computational platforms. Lastly, the paper demonstrates the use of environment for functional unit testing, end-to-end simulation on CPUs and GPUs, and collaborative code development.

E3SM Land Model↗

The use of Ada in distributed simulations

The increasing need for detailed information about systems of continually growing complexity enhances steadily the demands regarding the employed models. The present investigation is concerned with work related to the development of high-performance computer hardware intended for the support of the real-time simulation of jet engines. The hardware is structured in the form of a network of communicating microprocessors running in parallel. The need for a higher-order language capability for programming such a network has led to the research considered in this study. Attention is given to the hardware which is being developed, an abstract model, programming language considerations, research considerations, research objectives, Ada tasks, Ada packages, the Ada model, the mapping of the model to the hardware, a precompiler example, and the advantages of Ada.

Collins, W. R.↗

An evaluation of the E3SMv1 Arctic ocean and sea-ice regionally refined model

The Energy Exascale Earth System Model (E3SM) is a state-of-the-science Earth system model (ESM) with the ability to focus horizontal resolution of its multiple components in specific areas. Regionally refined global ESMs are motivated by the need to explicitly resolve, rather than parameterize, relevant physics within the regions of refined resolution, while offering significant computational cost savings relative to the respective cost of configurations with high-resolution (HR) everywhere on the globe. In this paper, we document results from the first Arctic regionally refined E3SM configuration for the ocean and sea-ice components (E3SM-Arctic-OSI), while employing data-based atmosphere, land, and hydrology components. Our aim is an improved representation of the Arctic coupled ocean and sea-ice state, its variability and trends, and the exchanges of mass and property fluxes between the Arctic and the sub-Arctic. We find that E3SM-Arctic-OSI increases the realism of simulated Arctic ocean and sea-ice conditions compared to a similar low-resolution E3SM simulation without the Arctic regional refinement in ocean and sea-ice components (E3SM-LR-OSI). In particular, exchanges through the main Arctic gateways are greatly improved with respect to E3SM-LR-OSI. Other aspects, such as the Arctic freshwater content variability and sea-ice trends, are also satisfactorily simulated. Yet, other features, such as the upper-ocean stratification and the sea-ice thickness distribution, need further improvements, involving either more advanced parameterizations, model tuning, or additional grid refinements. Overall, E3SM-Arctic-OSI offers an improved representation of the Arctic system relative to E3SM-LR-OSI, at a fraction (15 %) of the computational cost of comparable global high-resolution configurations, while permitting exchanges with the lower-latitude oceans that cannot be directly accounted for in Arctic regional models.

54 ENVIRONMENTAL SCIENCES↗

On the estimation of the vertical ozone distribution from satellite measurements

A simple relationship has been established between the vertical ozone profile above the ozone maximum and satellite measured radiances for wavelengths shorter than 3000 A. The method is based on the computation of the penetration depths for solar radiation entering the atmosphere at wavelengths employed by the BUV satellite. Suitably defined penetration depths are shown to be linear functions of the normalized intensities for typical conditions, eliminating the requirement for iterative solutions and considerably simplifying the error analysis for the system. For ozone distributions which depart significantly from the exponential form, a noniterative extension of the analysis procedure has been developed and tested through application to simulated intensities.

Thomas, R. W. L.↗