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NASA NTRS1992

Optimistic barrier synchronization

Barrier synchronization is fundamental operation in parallel computation. In many contexts, at the point a processor enters a barrier it knows that it has already processed all the work required of it prior to synchronization. The alternative case, when a processor cannot enter a barrier with the assurance that it has already performed all the necessary pre-synchronization computation, is treated. The problem arises when the number of pre-sychronization messages to be received by a processor is unkown, for example, in a parallel discrete simulation or any other computation that is largely driven by an unpredictable exchange of messages. We describe an optimistic O(log sup 2 P) barrier algorithm for such problems, study its performance on a large-scale parallel system, and consider extensions to general associative reductions as well as associative parallel prefix computations.

Nicol, David M.↗

NASA NTRS1995

Parallel Computation for Natural Convection in Cavities

Parallel computation for thermal convective flows in cavities with adiabatic horizontal boundaries and driven by differential heating of the two vertical end walls, is investigated using supercomputers. A parallel computation code has been implemented using a finite-difference method with a multigrid elliptic solver and a Dufort-Frankel scheme. The domain decomposition techniques are discussed in detail. The parallel code is numerically stable, computationally efficient, and portable to various parallel architectures which support either PVM or NX libraries for communications. Finally, numerical results for various Rayleigh numbers and Prandtl numbers are presented.

convection simulation parallel computation↗

NASA NTRS2001

Overview of ICE Project: Integration of Computational Fluid Dynamics and Experiments

Researchers at the NASA Glenn Research Center have developed a prototype integrated environment for interactively exploring, analyzing, and validating information from computational fluid dynamics (CFD) computations and experiments. The Integrated CFD and Experiments (ICE) project is a first attempt at providing a researcher with a common user interface for control, manipulation, analysis, and data storage for both experiments and simulation. ICE can be used as a live, on-tine system that displays and archives data as they are gathered; as a postprocessing system for dataset manipulation and analysis; and as a control interface or "steering mechanism" for simulation codes while visualizing the results. Although the full capabilities of ICE have not been completely demonstrated, this report documents the current system. Various applications of ICE are discussed: a low-speed compressor, a supersonic inlet, real-time data visualization, and a parallel-processing simulation code interface. A detailed data model for the compressor application is included in the appendix.

Stegeman, James D.↗

NASA NTRS2014

Assessing the Ability of Instantaneous Aircraft and Sonde Measurements to Characterize Climatological Means and Long-Term Trends in Tropospheric Composition

Over four decades of measurements exist that sample the 3-D composition of reactive trace gases in the troposphere from approximately weekly ozone sondes, instrumentation on civil aircraft, and individual comprehensive aircraft field campaigns. An obstacle to using these data to evaluate coupled chemistry-climate models (CCMs)the models used to project future changes in atmospheric composition and climateis that exact space-time matching between model fields and observations cannot be done, as CCMs generate their own meteorology. Evaluation typically involves averaging over large spatiotemporal regions, which may not reflect a true average due to limited or biased sampling. This averaging approach generally loses information regarding specific processes. Here we aim to identify where discrete sampling may be indicative of long-term mean conditions, using the GEOS-Chem global chemical-transport model (CTM) driven by the MERRA reanalysis to reflect historical meteorology from 2003 to 2012 at 2o by 2.5o resolution. The model has been sampled at the time and location of every ozone sonde profile available from the Would Ozone and Ultraviolet Radiation Data Centre (WOUDC), along the flight tracks of the IAGOSMOZAICCARABIC civil aircraft campaigns, as well as those from over 20 individual field campaigns performed by NASA, NOAA, DOE, NSF, NERC (UK), and DLR (Germany) during the simulation period. Focusing on ozone, carbon monoxide and reactive nitrogen species, we assess where aggregates of the in situ data are representative of the decadal mean vertical, spatial and temporal distributions that would be appropriate for evaluating CCMs. Next, we identically sample a series of parallel sensitivity simulations in which individual emission sources (e.g., lightning, biogenic VOCs, wildfires, US anthropogenic) have been removed one by one, to assess where and when the aggregated observations may offer constraints on these processes within CCMs. Lastly, we show results of an additional 31-year simulation from 1980-2010 of GEOS-Chem driven by the MACCity emissions inventory and MERRA reanalysis at 4o by 5o. We sample the model at every WOUDC sonde and flight track from MOZAIC and NASA field campaigns to evaluate which aggregate observations are statistically reflective of long-term trends over the period.

Atmospheric composition↗

NASA NTRS1990

Re-forming supercritical quasi-parallel shocks. I - One- and two-dimensional simulations

The process of reforming supercritical quasi-parallel shocks is investigated using one-dimensional and two-dimensional hybrid (particle ion, massless fluid electron) simulations both of shocks and of simpler two-stream interactions. It is found that the supercritical quasi-parallel shock is not steady. Instread of a well-defined shock ramp between upstream and downstream states that remains at a fixed position in the flow, the ramp periodically steepens, broadens, and then reforms upstream of its former position. It is concluded that the wave generation process is localized at the shock ramp and that the reformation process proceeds in the absence of upstream perturbations intersecting the shock.

Thomas, V. A.↗

NASA NTRS1990

Nonlinear development of crossflow vortices

Nonlinear crossflow vortices in an incompressible three-dimensional boundary layer are computed by weakly nonlinear theory and direct numerical simulations. The parallel basic flow is defined by Falkner-Skan-Cooke similarity profiles. The temporal evolution of spanwise periodic, quasi-two-dimensional disturbances without variations along the vortex axis is considered. The nonlinear theory is based on the approach of Herbert (1980, 1983). The theory predicts the existence of the finite amplitude equilibrium states seen in earlier simulations. When the disturbance amplitudes are small, there is very good quantitative agreement in the fundamental disturbance velocity components between the theory and the simulations.

Singer, Bart A.↗

DOE OSTI2023

Enabling Floating Offshore VAWT Design by Coupling OWENS and OpenFAST

Vertical-axis wind turbines (VAWTs) have a long history, with a wide variety of turbine archetypes that have been designed and tested since the 1970s. While few utility-scale VAWTs currently exist, the placement of the generator near the turbine base could make VAWTs advantageous over tradition horizontal-axis wind turbines for floating offshore wind applications via reduced platform costs and improved scaling potential. However, there are currently few numerical design and analysis tools available for VAWTs. One existing engineering toolset for aero-hydro-servo-elastic simulation of VAWTs is the Offshore Wind ENergy Simulator (OWENS), but its current modeling capability for floating systems is non-standard and not ideal. This article describes how OWENS has been coupled to several OpenFAST modules to update and improve modeling of floating offshore VAWTs and discusses the verification of these new capabilities and features. The results of the coupled OWENS verification test agree well with a parallel OpenFAST simulation, validating the new modeling and simulation capabilities in OWENS for floating VAWT applications. These developments will enable the design and optimization of floating offshore VAWTs in the future.

17 WIND ENERGY↗

NASA NTRS1985

Exploiting parallel computing with limited program changes using a network of microcomputers

Network computing and multiprocessor computers are two discernible trends in parallel processing. The computational behavior of an iterative distributed process in which some subtasks are completed later than others because of an imbalance in computational requirements is of significant interest. The effects of asynchronus processing was studied. A small existing program was converted to perform finite element analysis by distributing substructure analysis over a network of four Apple IIe microcomputers connected to a shared disk, simulating a parallel computer. The substructure analysis uses an iterative, fully stressed, structural resizing procedure. A framework of beams divided into three substructures is used as the finite element model. The effects of asynchronous processing on the convergence of the design variables are determined by not resizing particular substructures on various iterations.

Rogers, J. L., Jr.↗

DOE OSTI2025

A fully-integrated lattice Boltzmann method for fluid–structure interaction

Here we present a fully-integrated lattice Boltzmann (LB) method for fluid–structure interaction (FSI) simulations that efficiently models deformable solids in complex suspensions and active systems. Our Eulerian method (LBRMT) couples finite-strain solids to the LB fluid on the same fixed computational grid with the reference map technique (RMT). An integral part of the LBRMT is a new LB boundary condition for moving deformable interfaces across different densities. With this fully Eulerian solid–fluid coupling, the LBRMT is well-suited for parallelization and simulating multi-body contact without remeshing or extra meshes. We validate its accuracy via a benchmark of a deformable solid in a lid-driven cavity, then showcase its versatility through examples of soft solids rotating and settling. The LBRMT achieves a spatial convergence rate between first-order and second-order for FSI simulations and is designed for low to intermediate Reynolds number flows with finite inertia at small Mach numbers. With simulations of complex suspensions mixing, we highlight the potential of the LBRMT for studying collective behavior in soft matter and biofluid dynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Approach for energy efficient building design during early phase of design process

Energy consumption in the building sector is about 40% of total energy consumed globally and is trending upwards, along with its contribution to greenhouse gas (GHG) emissions. Given the adverse impacts of GHG emissions, it is crucial to integrate energy efficiency into building designs. The most significant opportunities for enhancing energy performance are present during the initial phases of building design, when there is less impact of other design constraints. Various tools exist for simulating different design options and providing feedback in terms of energy consumption and comfort parameters. These simulation outputs must then be analyzed to derive design solutions. This paper presents an innovative approach that utilizes user input parameters, processes them through cloud computing, and outputs easily understandable strategies for energy-efficient building design. The methodology employs Asynchronous Distributed Task Queues (DTQ) - a more scalable and reliable alternative to conventional speedup techniques-for conducting parametric energy simulations in the cloud. The goal of this approach is to assist design teams in identifying, visualizing, and prioritizing energy-saving design strategies from a range of possible solutions for each project. Furthermore, a tool ‘eDOT’ has been developed utilizing the discussed methodology. Unlike existing tools, eDOT leverages artificial intelligence to dynamically generate and provide design strategies during the early phases of design process. By simplifying the simulation process, eDOT enables design teams to make informed, data-driven decisions without needing to interpret complex simulation outputs. A case study simulated for two locations is provided in this paper to demonstrate the effectiveness of eDOT, further underscoring its practical impact on energy-efficient building design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Numerical Simulation of Flow Field Within Parallel Plate Plastometer

Parallel Plate Plastometer (PPP) is a device commonly used for measuring the viscosity of high polymers at low rates of shear in the range 10 4 to 10 9 poises. This device is being validated for use in measuring the viscosity of liquid glasses at high temperatures having similar ranges for the viscosity values. PPP instrument consists of two similar parallel plates, both in the range of 1 inch in diameter with the upper plate being movable while the lower one is kept stationary. Load is applied to the upper plate by means of a beam connected to shaft attached to the upper plate. The viscosity of the fluid is deduced from measuring the variation of the plate separation, h, as a function of time when a specified fixed load is applied on the beam. Operating plate speeds measured with the PPP is usually in the range of 10 -3 cm/s or lower. The flow field within the PPP can be simulated using the equations of motion of fluid flow for this configuration. With flow speeds in the range quoted above the flow field between the two plates is certainly incompressible and laminar. Such flows can be easily simulated using numerical modeling with computational fluid dynamics (CFD) codes. We present below the mathematical model used to simulate this flow field and also the solutions obtained for the flow using a commercially available finite element CFD code.

Basil N. Antar↗

DOE OSTI2025

Designing a Framework for Solving Multiobjective Simulation Optimization Problems

Multiobjective simulation optimization (MOSO) problems are optimization problems with multiple conflicting objectives, where evaluation of at least one of the objectives depends on a black-box numerical code or real-world experiment, which we refer to as a simulation. Whereas an extensive body of research is dedicated to developing new algorithms and methods for solving these and related problems, it is challenging and time-consuming to integrate these techniques into real-world production-ready solvers. This is partly because of the diversity and complexity of modern state-of-the-art MOSO algorithms and methods and partly because of the complexity and specificity of many real-world problems and their corresponding computing environments. The complexity of this problem is only compounded when introducing potentially complex and/or domain-specific surrogate-modeling techniques, problem formulations, design spaces, and data acquisition functions. Here, this paper carefully surveys the current state of the art in MOSO algorithms, techniques, and solvers, as well as problem types and computational environments where MOSO is commonly applied. We then present several key challenges in the design of a parallel multiobjective simulation optimization framework (ParMOO) and how they have been addressed. Finally, we provide two case studies demonstrating how customized ParMOO solvers can be quickly built and deployed to solve real-world MOSO problems.

engineering design optimization↗

NASA NTRS2008

A Multi-Season Study of the Effects of MODIS Sea-Surface Temperatures on Operational WRF Forecasts at NWS Miami, FL

Studies at the Short-term Prediction Research and Transition (SPORT) Center have suggested that the use of Moderate Resolution Imaging Spectroradiometer (MODIS) sea-surface temperature (SST) composites in regional weather forecast models can have a significant positive impact on short-term numerical weather prediction in coastal regions. Recent work by LaCasse et al (2007, Monthly Weather Review) highlights lower atmospheric differences in regional numerical simulations over the Florida offshore waters using 2-km SST composites derived from the MODIS instrument aboard the polar-orbiting Aqua and Terra Earth Observing System satellites. To help quantify the value of this impact on NWS Weather Forecast Offices (WFOs), the SPORT Center and the NWS WFO at Miami, FL (MIA) are collaborating on a project to investigate the impact of using the high-resolution MODIS SST fields within the Weather Research and Forecasting (WRF) prediction system. The project's goal is to determine whether more accurate specification of the lower-boundary forcing within WRF will result in improved land/sea fluxes and hence, more accurate evolution of coastal mesoscale circulations and the associated sensible weather elements. The NWS MIA is currently running WRF in real-time to support daily forecast operations, using the National Centers for Environmental Prediction Nonhydrostatic Mesoscale Model dynamical core within the NWS Science and Training Resource Center's Environmental Modeling System (EMS) software. Twenty-seven hour forecasts are run dally initialized at 0300, 0900, 1500, and 2100 UTC on a domain with 4-km grid spacing covering the southern half of Florida and adjacent waters of the Gulf of Mexico and Atlantic Ocean. Each model run is initialized using the Local Analysis and Prediction System (LAPS) analyses available in AWIPS. The SSTs are initialized with the NCEP Real-Time Global (RTG) analyses at 1/12deg resolution (approx.9 km); however, the RTG product does not exhibit fine-scale details consistent with its grid resolution. SPORT is conducting parallel WRF EMS runs identical to the operational runs at NWS MIA except for the use of MODIS SST composites in place of the RTG product as the initial and boundary conditions over water, The MODIS SST composites for initializing the SPORT WRF runs are generated on a 2-km grid four times daily at 0400, 0700, 1600, and 1900 UTC, based on the times of the overhead passes of the Aqua and Terra satellites. The incorporation of the MODIS SST data into the SPORT WRF runs is staggered such that SSTs are updated with a new composite every six hours in each of the WRF runs. From mid-February to July 2007, over 500 parallel WRF simulations have been collected for analysis and verification. This paper will present verification results comparing the NWS MIA operational WRF runs to the SPORT experimental runs, and highlight any substantial differences noted in the predicted mesoscale phenomena for specific cases.

Case, Jonathan L.↗

DOE OSTI2022

Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins

Significance Here we present an unprecedented multiscale simulation platform that enables modeling, hypothesis generation, and discovery across biologically relevant length and time scales to predict mechanisms that can be tested experimentally. We demonstrate that our predictive simulation-experimental validation loop generates accurate insights into RAS-membrane biology. Evaluating over 100,000 correlated simulations, we show that RAS–lipid interactions are dynamic and evolving, resulting in: 1) a reordering and selection of lipid domains in realistic eight-lipid bilayers, 2) clustering of RAS into multimers correlating with specific lipid fingerprints, 3) changes in the orientation of the RAS G-domain impacting its ability to interact with effectors, and 4) demonstration that RAS–RAS G-domain interfaces are nonspecific in these putative signaling domains.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1994

Dynamic Load Balancing for Computational Plasticity on Parallel Computers

The simulation of the computational plasticity on a complex structure remains a formidable computational task, especially when a highly nonlinear, complex material model was used. It appears that the computational requirements for a such problem can only be satisfied by massively parallel architectures. In order to effectively harness the tremendous computational power provided by such architectures, it is imperative to investigate and to study the algorithmic and implementation issues pertaining to dynamic load balancing for computational plasticity on a highly parallel, distributed-memory, multiple-instruction, multiple-data computers. This paper will measure the effectiveness of the algorithms developed in handling the dynamic load balancing.

Pramono, Eddy↗

DOE OSTI2026

KRAS4a and KRAS4b show distinct lipid-dependent regulation of RAS-RAF membrane dynamics

KRAS4a and KRAS4b are important regulators of signaling, and their interactions with the plasma membrane are dynamic and influenced by lipid composition. KRAS 4a and 4b have nearly identical globular domains but differ in their membrane-associated hyper variable region (HVR). The functional distinctions between these isoforms remain unclear, particularly with regards to their dependence on specific lipids and the membrane environment. Previous work showed that the membrane orientation of KRAS4b affects its ability to bind to RAF kinase RBDCRD and that the KRAS–RBDCRD complex adopts different poses on the membrane as well as influences the size and composition of the lipid environment. To model differences between KRAS 4a and 4b protein–lipid interactions, we extended the Multiscale Machine-Learned Modeling Infrastructure (MuMMI) to incorporate continuum simulations in the grand canonical ensemble, enabling sampling across macroscopic, coarse-grained, and all-atom resolutions. Using this framework, we systematically altered PIP2 concentrations, KRAS 4a versus 4b, and RAF RBDCRD complexation to assess impacts on membrane–protein interactions and dynamics. Our results reveal that reducing PIP2 shifts and broadens the membrane orientational preference of both KRAS 4b and 4a, with stronger effects on 4b HVR localization versus 4a. We demonstrate that with depletion of the strong negatively charged PIP2 lipid, the less charged phosphatidylserine replaces PIP2. Our findings highlight similarities and distinctions in the dynamics and lipid dependency of KRAS isoforms and suggest that ordering of the local lipid composition by HVRs is a shared property and key modulator of RAS-mediated signaling at the plasma membrane.

Biological and medical sciences↗

DOE OSTI2025

Effects of Galactic Irradiation on Thermal and Electronic Transport in Tungsten

The impact of irradiation on the thermal and electronic properties of materials is a persistent puzzle, particularly defect formation at the atomic and nanoscales. This work examines the nanoscale effects of low-energy irradiation on tungsten (W), focusing on defect-induced modifications to thermal and electronic transport. Using the site-projected thermal conductivity (SPTC) method [A. Gautam et al. PSS-RRL, 2400306, 2024], bulk and twin-grain boundary W with vacancy defects based on the Norgett–Robinson–Torrens displacements per atom model is analyzed. SPTC provides a detailed prediction of postcascade spatial thermal conductivity distribution. Electronic conductivity activity is estimated using the “N 2 method” [K. Nepal et al. Carbon, 119711, 2025] to explore the consequences of vacancies and grain boundaries, highlighting the defect-dependent nature of charge transport behavior. These findings offer high-resolution insights into irradiation-driven transport phenomena, with implications for space-exposed materials and nanoscale thermal/electronic management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗