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At least 1,387 records · Page 77

Optimizing Distributed Training on Frontier for Large Language Models

Large language models (LLMs) have demonstrated remarkable success as foundational models, benefiting various downstream applications through fine-tuning. Loss scaling studies have demonstrated the superior performance of larger LLMs compared to their smaller counterparts. Nevertheless, training LLMs with billions of parameters poses significant challenges and requires considerable computational resources. For example, training a one trillion parameter GPT-style model on 20 trillion tokens requires a staggering 120 million exaflops. This research explores efficient distributed training strategies to extract this computation from Frontier, the world's first exascale supercomputer. We enable and investigate various model and data parallel training techniques, such as tensor parallelism, pipeline parallelism, and sharded data parallelism, to facilitate training a trillion-parameter model on Frontier. We empirically assess these techniques and their associated parameters to determine their impact on memory footprint, communication latency, and GPU's computational efficiency. We analyze the complex interplay among these techniques and find a strategy to combine them to achieve high throughput through hyperparameter tuning. We have identified efficient strategies for training large LLMs of varying sizes through empirical analysis and hyperparameter tuning. For 22 Billion, 175 Billion, and 1 Trillion parameters, we achieved GPU throughputs of 38.38%, 36.14%, and 31.96%, respectively. For the training of the 175 Billion parameter model and the 1 Trillion parameter model, we achieved 100% weak scaling efficiency on 1024 and 3072 Mi250X GPUs, respectively. We also achieved strong scaling efficiencies of 89% and 87% for these two models. We trained these models only tens of iterations instead of training till completion.

Yin, Junqi↗

High-Efficiency Hall Thruster Discharge Power Converter

Busek Company, Inc., is designing, building, and testing a new printed circuit board converter. The new converter consists of two series or parallel boards (slices) intended to power a high-voltage Hall accelerator (HiVHAC) thruster or other similarly sized electric propulsion devices. The converter accepts 80- to 160-V input and generates 200- to 700-V isolated output while delivering continually adjustable 300-W to 3.5-kW power. Busek built and demonstrated one board that achieved nearly 94 percent efficiency the first time it was turned on, with projected efficiency exceeding 97 percent following timing software optimization. The board has a projected specific mass of 1.2 kg/kW, achieved through high-frequency switching. In Phase II, Busek optimized to exceed 97 percent efficiency and built a second prototype in a form factor more appropriate for flight. This converter then was integrated with a set of upgraded existing boards for powering magnets and the cathode. The program culminated with integrating the entire power processing unit and testing it on a Busek thruster and on NASA's HiVHAC thruster.

Jaquish, Thomas↗

Continuous Electrode Inertial Electrostatic Confinement Fusion

The NIAC Phase I project on Inertial Electrostatic Confinement was a continuation of early stage research that was funded by an NSTRF. The student on the project, Andrew Chap, was funded by the NSTRF from Fall 2013 through the Summer of 2017, and then was funded on the NIAC through the completion of his PhD. A significant amount of work targeting the plasma confinement physics was the focus of his NSTRF, and over the course of that effort he developed a number of analyses and computational tools that leveraged GPU parallelization. A detailed discussion of these models can be found in his dissertation, which has been included as Appendix D in this report. As a requirement for the NSTRF, Andrew's full dissertation was submitted at the end of the program.Having developed the computational tools, a substantial amount of simulation and analyses leveraging those tools were conducted during the Fall of 2017, under the auspices of the NIAC funded research. Much of this work targeted optimization of the confinement fields, investigating their structure and the possible advantages of having them be time-varying. The results of these simulations can also be found in Appendix D.One of the main results from this research is that the density of ions electrostatically confined within the system can indeed be increased by several orders of magnitude by optimizing the radial potential distribution, and by dynamically varying these fields to maintain compressed ion bunches. An electron population can also be confined within the core by a static radial cusped magnetic field,which helps to support a greater ion density within the core. The issue with the confinement mechanism is that as the ion densities are increased toward fusion-relevant levels, the electrostatic forces generated by the confined electron population become so great that the ions are no longer energetic enough to leave the device core. As their excursions into the outer channels are diminished, the mechanism that is used to maintain their non-thermal velocity distributions becomes ineffective, and eventually the ions become fully confined within the core, where they thermalize. A possible fix to the problem comes by discarding the active ion control (a main pillar of the concept)but retaining the structure of the permanent magnet confinement of the electron population. Such cusped field confinement has been the focus of other IEC approaches (e.g. Polywell), but the high transparency of the permanent magnet structure lends itself to better ion extraction and power conversion (a second pillar of the concept). The question then becomes whether any influence on the ion evolution within the core can be achieved to slow the thermalization of the ions. Such approaches have been studied in highly idealized analytic models, but face major criticisms within the literature. While this is a possible path forward, the uncertainty in the approach did not warrant committing NIAC Phase II resources to investigating the concept at this time.

Sedwick, Raymond↗

Colossal Magnetoresistance without Mixed Valence in a Layered Phosphide Crystal

Materials with strong magnetoresistive responses are the backbone of spintronic technology, magnetic sensors, and hard drives. Among them, manganese oxides with a mixed valence and a cubic perovskite structure stand out due to their colossal magnetoresistance (CMR). A double exchange interaction underlies the CMR in manganates, whereby charge transport is enhanced when the spins on neighboring Mn 3+ and Mn 4+ ions are parallel. Prior efforts to find different materials or mechanisms for CMR resulted in a much smaller effect. Here an enormous CMR at low temperatures in EuCd 2 P 2 without manganese, oxygen, mixed valence, or cubic perovskite structure is shown. EuCd 2 P 2 has a layered trigonal lattice and exhibits antiferromagnetic ordering at 11 K. The magnitude of CMR (10(4)%) in as-grown crystals of EuCd 2 P 2 rivals the magnitude in optimized thin films of manganates. In this work, the magnetization, transport, and synchrotron X-ray data suggest that strong magnetic fluctuations are responsible for this phenomenon. The realization of CMR at low temperatures without heterovalency leads to a new regime for materials and technologies related to antiferromagnetic spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PRO-X Fuel Cycle Transportation and Crosscutting Progress Report

The PRO-X program is actively supporting the design of nuclear systems by developing a framework to both optimize the fuel cycle infrastructure for advanced reactors (ARs) and minimize the potential for production of weapons-usable nuclear material. Three study topics are currently being investigated by Sandia National Laboratories (SNL) with support from Argonne National Laboratories (ANL). This multi-lab collaboration is focused on three study topics which may offer proliferation resistance opportunities or advantages in the nuclear fuel cycle. These topics are: 1) Transportation Global Landscape, 2) Transportation Avoidability, and 3) Parallel Modular Systems vs Single Large System (Crosscutting Activity).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Algorithmic considerations of integrated design for CSI on a hypercube architecture

An approach is presented to the integrated design problem for actively controlled large, flexible mechanical systems for which Control Structure Interaction (CSI) problems are of concern. The two coupled design problems were identified as the optimal Structural Design problem the optimal Controller Design problem. These two problems can be addressed within a decision making loop that would consider each separately, and then sequentially analyze the effects of one on the other. Embedded in such a loop would be the simulation and coordination tasks as part of the decision tools required in a total (software) package. All of the above are compute-intensive tasks. In any such task, possible decompositions and gains due to the inherent parallelism have to be exploited. The problems under consideration, as applied to large flexible mechanical structures, are particularly suited to be mapped onto multicomputer systems in a hypercube topology.

Oezguener, UE.↗

Development of a Wake Vortex Spacing System for Airport Capacity Enhancement and Delay Reduction

The Terminal Area Productivity project has developed the technologies required (weather measurement, wake prediction, and wake measurement) to determine the aircraft spacing needed to prevent wake vortex encounters in various weather conditions. The system performs weather measurements, predicts bounds on wake vortex behavior in those conditions, derives safe wake spacing criteria, and validates the wake predictions with wake vortex measurements. System performance to date indicates that the potential runway arrival rate increase with Aircraft VOrtex Spacing System (AVOSS), considering common path effects and ATC delivery variance, is 5% to 12% depending on the ratio of large and heavy aircraft. The concept demonstration system, using early generation algorithms and minimal optimization, is performing the wake predictions with adequate robustness such that only 4 hard exceedances have been observed in 1235 wake validation cases. This performance demonstrates the feasibility of predicting wake behavior bounds with multiple uncertainties present, including the unknown aircraft weight and speed, weather persistence between the wake prediction and the observations, and the location of the weather sensors several kilometers from the approach location. A concept for the use of the AVOSS system for parallel runway operations has been suggested, and an initial study at the JFK International Airport suggests that a simplified AVOSS system can be successfully operated using only a single lidar as both the weather sensor and the wake validation instrument. Such a selfcontained AVOSS would be suitable for wake separation close to the airport, as is required for parallel approach concepts such as SOIA.

Hinton, David A.↗

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.

Johnson, Matthew S.↗

Progressive Hedging Decomposition for Solutions of Large-Scale Process Family Design Problems

Rapid, wide-scale deployment of green process systems, such as carbon capture or water desalination systems, is essential for combatting climate change. Methods relying on traditional design or modularity fail to capture the benefits of both economies of numbers and economies of scale. We have proposed process family design, which designs a family of processes simultaneously exploiting opportunities for common elements. In previous work, we explored different optimization formulations to solve this problem. In this work, we develop a decomposition approach to tackle larger problems efficiently. We solve a water desalination case study, which is too large to solve within a reasonable timeframe with the discretization formulation. We exploit the block angular structure of the discretization problem to decompose and solve using Progressive Hedging (PH). We use the open-source Python package mpi-sppy to execute PH which allows us to leverage parallelization and a HPC cluster to further improve solution time.

Stinchfield, Georgia↗

Visualization of defect induced in-gap states in monolayer MoS 2

Atomic-scale intrinsic defects play a key role in controlling functional electronic properties of two-dimensional (2D) materials. Here, we present a low-temperature scanning–tunneling microscopy and spectroscopy investigation of a common point-defect in monolayer molybdenum disulfide (MoS 2 ). We employ a sample preparation method in which the film surface is never exposed to air so that the native dangling bonds surrounding the defects in the film are preserved. Molybdenum vacancies are identified by their three characteristic in-gap resonances by combining scanning–tunneling measurements with parallel Green’s function-based theoretical modeling. The relative energy shifts between the various in-gap states allow us to identify a relative charge difference between two of the observed vacancies. The role of the substrate on the band structure of the defective MoS 2 monolayer is unveiled. Our study highlights the effects of the substrate on the in-gap states of common defects found in MoS 2 providing a pathway in designing and optimizing 2D materials for electronic applications.

36 MATERIALS SCIENCE↗

A twist grain boundary phase in aqueous solutions of the nucleic acid tetramer GTAC

At high concentration, long Watson/Crick (WC) double-helixed DNA forms columnar crystal or liquid crystal phases of linear, parallel duplex chains packed on periodic lattices. This can also be a structural motif of short NA oligomers such as the 5’-GTAC-3’ studied here, which makes four-base WC duplexes having hydrophobic blunt ends. End-to-end aggregation then assembles these duplexes into columns and columnar phases are stabilized, in spite of breaks in the double helix every four bases. But the new degrees of freedom introduced by such breaks also enable opportunities for a more diverse palette of self-assembly modes, producing striking self-assemblies of DNA that would not be achievable with contiguous polymers. These include recently reported three-dimensional (3D) periodic low-density nanoscale networks of GCCG, and the twist grain boundary (TGB) phase presented here. In the TGB, columns of GTAC pairs assemble into monolayer sheets in which the duplex columns are mutually parallel. However, unlike in the columnar crystals, these sheets stack in helical fashion into lamellar arrays in which the column axis of each layer is rotated through a 60° angle with respect to the columns in neighboring layers. This assembly of DNA is unique in that it the fills a 3D volume wherein the major grooves of columns in each layer mutually enter and interlock with the major grooves of columns in neighboring layers. This locking is optimized by small adjustments in structure enabled by the breaks in the duplex backbones.

DNA↗

Effects of Planetary Gear Ratio on Mean Service Life

Planetary gear transmissions are compact, high-power speed reductions which use parallel load paths. The range of possible reduction ratios is bounded from below and above by limits on the relative size of the planet gears. For a single plane transmission, the planet gear has no size at a ratio of two. As the ratio increases, so does the size of the planets relative to the sizes of the sun and ring. Which ratio is best for a planetary reduction can be resolved by studying a series of optimal designs. In this series, each design is obtained by maximizing the service life for a planetary with a fixed size, gear ratio, input speed power and materials. The planetary gear reduction service life is modeled as a function of the two-parameter Weibull distributed service lives of the bearings and gears in the reduction. Planet bearing life strongly influences the optimal reduction lives which point to an optimal planetary reduction ratio in the neighborhood of four to five.

Savage, M.↗

NDE and SHM Simulation for CFRP Composites

Ultrasound-based nondestructive evaluation (NDE) is a common technique for damage detection in composite materials. There is a need for advanced NDE that goes beyond damage detection to damage quantification and characterization in order to enable data driven prognostics. The damage types that exist in carbon fiber-reinforced polymer (CFRP) composites include microcracking and delaminations, and can be initiated and grown via impact forces (due to ground vehicles, tool drops, bird strikes, etc), fatigue, and extreme environmental changes. X-ray microfocus computed tomography data, among other methods, have shown that these damage types often result in voids/discontinuities of a complex volumetric shape. The specific damage geometry and location within ply layers affect damage growth. Realistic threedimensional NDE and structural health monitoring (SHM) simulations can aid in the development and optimization of damage quantification and characterization techniques. This paper is an overview of ongoing work towards realistic NDE and SHM simulation tools for composites, and also discusses NASA's need for such simulation tools in aeronautics and spaceflight. The paper describes the development and implementation of a custom ultrasound simulation tool that is used to model ultrasonic wave interaction with realistic 3-dimensional damage in CFRP composites. The custom code uses elastodynamic finite integration technique and is parallelized to run efficiently on computing cluster or multicore machines.

Leckey, Cara A. C.↗

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Laboratory investigation of hydraulic fracturing in granitic rocks using active and passive seismic monitoring

SUMMARY Knowledge of the fracturing processes can be important for the optimization of pressurized fluid injection operations in the deep underground rock mass. Active and passive seismic monitoring techniques have been used in the field for tracking or mapping the propagating hydraulic fracture. Although both these monitoring techniques provide valuable information about the generated fracture network, it is difficult for either technique to comprehensibly identify the different processes associated with hydraulic fracturing. The combined active and passive monitoring has the potential for better characterization of the complex hydraulic fracturing phenomena. In this study, laboratory hydraulic fracturing experiments with combined active and passive seismic monitoring were conducted on true triaxially loaded Barre granite cubes with different fluid injection rates. The seismic inelastic fracturing was detected by 16 passive acoustic emission sensors, where 3678 and 2370 seismic source events were detected for the high and low injection rate experiments, respectively. For active monitoring, strong variations in the attributes of signals were observed which were transmitted through four source–receiver pairs, placed both perpendicular and parallel to the generated hydraulic fracture. Positive velocity changes were observed for active sensor pairs with ray paths passing through the generated hydraulic fracture indicating fluid permeation, whereas isolated dry deformation was characterized by a slight but permanent velocity decrease. Compared to velocity, the energy of the active signals was 1–2 orders of magnitude more sensitive to different hydraulic fracturing processes. However, the sensitivity and signatures of the active signal attributes were found to be dependent on the frequency range and direction of ray path with respect to the location of the generated fracture network. Using the coupled evaluation of the active and passive signals we were able to systematically identify various hydraulic fracturing processes including: (1) aseismic deformation, (2) fracture initiation and fluid permeation, (3) pressure build-up, (4) fracture propagation and (5) pressure release and leak-off. The results of this study showed that combining the respective advantages of active and passive seismic techniques and using both of them to monitor the failure processes can facilitate a more comprehensive understanding and better control of the hydraulic stimulations in subsurface operations.

Geochemistry & Geophysics↗

Calibration of elastoplastic constitutive model parameters from full-field data with automatic differentiation-based sensitivities

Here, we present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

42 ENGINEERING↗

Crystal structure of danofloxacin mesylate (C 19 H 21 FN 3 O 3 )(CH 3 O 3 S)

The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å 3 , and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac-plane. There is parallel stacking of the oxoquinoline rings along the a-axis. The expected N–H∙∙∙O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H∙∙∙O hydrogen bond with the other cation, resulting in zig-zag chains along the a-axis. Both cations have strong intramolecular O–H∙∙∙O hydrogen bonds. There are several C–H∙∙∙O hydrogen bonds between the danofloxacin cations and mesylate anions. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗