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At least 109 records · Page 6

Predicting Ice Sheet and Climate Evolution at Extreme Scales

A main research objectives of PISCEES is the development of formal methods for quantifying uncertainties in ice sheet modeling. Uncertainties in simulating and projecting mass loss from the polar ice sheets arise primarily from initial conditions, surface and basal boundary conditions, and model parameters. In general terms, two main chains of uncertainty propagation may be identified: 1. inverse propagation of observation and/or prior onto posterior control variable uncertainties; 2. forward propagation of prior or posterior control variable uncertainties onto those of target output quantities of interest (e.g., climate indices or ice sheet mass loss). A related goal is the development of computationally efficient methods for producing initial conditions for an ice sheet that are close to available present-day observations and essentially free of artificial model drift, which is required in order to be useful for model projections (“initialization problem”). To be of maximum value, such optimal initial states should be accompanied by “useful” uncertainty estimates that account for the different sources of uncerainties, as well as the degree to which the optimum state is constrained by available observations. The PISCEES proposal outlined two approaches for quantifying uncertainties. The first targets the full exploration of the uncertainty in model projections with sampling-based methods and a workflow managed by DAKOTA (the main delivery vehicle for software developed under QUEST). This is feasible for low-dimensional problems, e.g., those with a handful of global parameters to be inferred. This approach can benefit from derivative/adjoint information, but it is not necessary, which is why it often referred to as “non-intrusive”. The second approach makes heavy use of derivative information from model adjoints to address quantifying uncertainty in high-dimensions (e.g., basal boundary conditions in ice sheet models). The use of local gradient, or Hessian information (i.e., second derivatives of the cost function), requires additional code development and implementation, and is thus often referred to as an “intrusive” approach. Within PISCEES, MIT has been tasked to develop methods for derivative-based UQ, the ”intrusive” approach discussed above. These methods rely on the availability of first (adjoint) and second (Hessian) derivative code, developed through intrusive methods such as algorithmic differentiation (AD). While representing a significant burden in terms of code development, derivative-baesd UQ is able to cope with very high-dimensional uncertainty spaces. That is, unlike sampling methods (all variations of Monte Carlo), calculational burden is independent of the dimension of the uncertainty space. This is a significant advantage for spatially distributed uncertainty fields, such as threedimensional initial conditions, three-dimensional parameter fields, or two-dimensional surface and basal boundary conditions. Importantly, uncertainty fields for ice sheet models generally fall into this category.

97 MATHEMATICS AND COMPUTING↗

Warthog: Progress on Coupling BISON and PROTEUS

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program from the Office of Nuclear Energy at the Department of Energy (DOE) provides a robust toolkit for modeling and simulation of current and future advanced nuclear reactor designs. This toolkit provides these technologies organized across product lines, with two divisions targeted at fuels and end-to-end reactor modeling, and a third for integration, coupling, and high-level workflow management. The Fuels Product Line (FPL) and the Reactor Product Line (RPL) provide advanced computational technologies that serve each respective field effectively. There is currently a lack of integration between the product lines, impeding future improvements of simulation solution fidelity. In order to mix and match tools across the product lines, a new application called Warthog was produced. Warthog is built on the Multi-physics Object-Oriented Simulation Environment (MOOSE) framework developed at Idaho National Laboratory (INL). This report details the continuing efforts to provide the Integration Product Line (IPL) with interoperability using the Warthog code. Currently, this application strives to couple the BISON fuel performance application from the FPL using the PROTEUS Core Neutronics application from the RPL. Warthog leverages as much prior work from the NEAMS program as possible, enabling interoperability between the independently developed MOOSE and SHARP frameworks, and the libMesh and MOAB mesh data formats. Previous work performed on Warthog allowed it to couple a pin cell between the two codes. However, as the temperature changed due to the BISON calculation, the cross sections were not recalculated, leading to errors as the temperature got further away from the initial conditions. XSProc from the SCALE code suite was used to calculate the cross sections as needed. The remainder of this report discusses the changes to Warthog to allow for the implementation of XSProc as an external code. It also discusses the changes made to Warthog to allow it to fit more cleanly into the MultiApp syntax of the MOOSE framework. The capabilities, design, and limitations of Warthog will be described, in addition to some of the test cases that were used to demonstrate the code. Future plans for Warthog will be discussed, including continuation of the modifications to the input and coupling to other SHARP codes such as Nek5000.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Integration of Dakota into the NEAMS Workbench

This report summarizes a NEAMS (Nuclear Energy Advanced Modeling and Simulation) project focused on integrating Dakota into the NEAMS Workbench. The NEAMS Workbench, developed at Oak Ridge National Laboratory, is a new software framework that provides a graphical user interface, input file creation, parsing, validation, job execution, workflow management, and output processing for a variety of nuclear codes. Dakota is a tool developed at Sandia National Laboratories that provides a suite of uncertainty quantification and optimization algorithms. Providing Dakota within the NEAMS Workbench allows users of nuclear simulation codes to perform uncertainty and optimization studies on their nuclear codes from within a common, integrated environment. Details of the integration and parsing are provided, along with an example of Dakota running a sampling study on the fuels performance code, BISON, from within the NEAMS Workbench.

97 MATHEMATICS AND COMPUTING↗

Constructing a Testing Application for GWMS

Many of Fermilab’s High Energy Physics experiments require High Throughput Computing to carry out simulations, data reconstruction, and data analysis. Glidein Workflow Management System (GWMS) is a tool that distributes High Throughput Computing. The purpose of GWMS is to provide convenient access to Grid resources and sites. GWMS is coupled to HTCondor. HTCondor is the workload management system that is used for scheduling and job control. Users submit jobs to a local HTCondor queue and GWMS will make sure the job will run on one of the many remote resources.

Neely-Brown, LeRayah↗

Integrating Qualitative and Quantitative Aspects of Risk Management

This topical report summarizes the integration of qualitative and quantitative aspects of the risk management workflow for the Southwest Regional Partnership on Carbon Sequestration (SWP) Phase III Demonstration Project, located near the community of Farnsworth in northernmost Texas. Detail on some aspects of this subject has been previously provided in internal project reports on qualitative risk assessment processes, in a published paper summarizing quantitative risk modeling, and in many other published papers on specific risk modeling efforts. These prior documents are cited but the details are not repeated here. The report documents work undertaken for Task 7.4.1 of U.S. Department of Energy award number DE- FC26-05NT42591.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Risk Communications and Risk Mitigation

This topical report summarizes risk communications and risk treatment (a.k.a. mitigation) aspects of risk management workflow for the Southwest Regional Partnership on Carbon Sequestration (SWP) Phase III Demonstration Project, located near the community of Farnsworth in northernmost Texas. Detail on risk communications previously provided in an internal project report is summarized here, while detail on risk treatment is presented for the first time. A principal message is that the effective development and execution of risk treatments depends on effective communications among project staff. Farnsworth Project relied primarily on internal communications; in contrast, projects that also rely heavily on public approval will be relatively more dependent upon effective information sharing with external stakeholders. The report documents work undertaken for Tasks 7.4.2 and 7.4.3 of U.S. Department of Energy

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Technical Report on Subsurface Monitoring of the Brady Hot Spring Geothermal Site, Nevada, based upon Full Waveform Inversion

Abilities to accurately characterize the subsurface in a geothermal setting is key to assess and support production. An important element of geothermal reservoir monitoring is also the ability to investigate fluid transport within fracture network. This report focuses on improving subsurface imaging and monitoring in geothermal settings using full waveform inversion based on the adjoint method and time-lapse imaging. To assess our method, we rely on a dense seismic dataset collected in 2016 at the Brady Hot Springs geothermal site in Nevada for the DOE-funded project Poroelastic Tomography by Adjoint Inverse Modeling of Data from Seismology, Geodesy, and Hydrology. This dataset captures subsurface changes across four stages of geothermal power plant operations, which involve varying rates of fluid injection and extraction. Two velocity models were previously derived from this dataset using different methods: one based on travel times and another on sweep interferometry. Our first step is to refine these models using adjoint tomography, which has been applied successfully at global and regional-scales but is less common at the reservoir-scale. Two approaches are then explored for time-lapse analysis: directly comparing refined tomographic models from different stages or backpropagating waveform differences relative to a baseline tomographic model. The main take away is that both approaches highlight similar reservoir behaviors, but the latter approach is more computationally effective in capturing small-scale changes in subsurface properties. For this work, we leverage the use of Salvus (www.mondaic.com), an end-to-end seismic imaging solution, relying on the spectral element method to compute forward and adjoint simulations, and developed by Mondaic Ltd. It includes integrated workflow management that handles waveform and metadata, launches simulations, computes waveform misfits and adjoint sources, and iterates for model updates by nonlinear optimization.

15 GEOTHERMAL ENERGY↗

Linking big models to big data: efficient ecosystem model calibration through Bayesian model emulation

Data-model integration plays a critical role in assessing and improving our capacity to predict ecosystem dynamics. Similarly, the ability to attach quantitative statements of uncertainty around model forecasts is crucial for model assessment and interpretation and for setting field research priorities. Bayesian methods provide a rigorous data assimilation framework for these applications, especially for problems with multiple data constraints. However, the Markov chain Monte Carlo (MCMC) techniques underlying most Bayesian calibration can be prohibitive for computationally demanding models and large datasets. We employ an alternative method, Bayesian model emulation of sufficient statistics, that can approximate the full joint posterior density, is more amenable to parallelization, and provides an estimate of parameter sensitivity. Analysis involved informative priors constructed from a meta-analysis of the primary literature and specification of both model and data uncertainties, and it introduced novel approaches to autocorrelation corrections on multiple data streams and emulating the sufficient statistics surface. We report the integration of this method within an ecological workflow management software, Predictive Ecosystem Analyzer (PEcAn), and its application and validation with two process-based terrestrial ecosystem models: SIPNET and ED2. In a test against a synthetic dataset, the emulator was able to retrieve the true parameter values. A comparison of the emulator approach to standard brute-force MCMC involving multiple data constraints showed that the emulator method was able to constrain the faster and simpler SIPNET model's parameters with comparable performance to the brute-force approach but reduced computation time by more than 2 orders of magnitude. The emulator was then applied to calibration of the ED2 model, whose complexity precludes standard (brute-force) Bayesian data assimilation techniques. Both models are constrained after assimilation of the observational data with the emulator method, reducing the uncertainty around their predictions. Performance metrics showed increased agreement between model predictions and data. Our study furthers efforts toward reducing model uncertainties, showing that the emulator method makes it possible to efficiently calibrate complex models.

58 GEOSCIENCES↗

Multi-Mission Automated Task Invocation Subsystem

Multi-Mission Automated Task Invocation Subsystem (MATIS) is software that establishes a distributed data-processing framework for automated generation of instrument data products from a spacecraft mission. Each mission may set up a set of MATIS servers for processing its data products. MATIS embodies lessons learned in experience with prior instrument- data-product-generation software. MATIS is an event-driven workflow manager that interprets project-specific, user-defined rules for managing processes. It executes programs in response to specific events under specific conditions according to the rules. Because requirements of different missions are too diverse to be satisfied by one program, MATIS accommodates plug-in programs. MATIS is flexible in that users can control such processing parameters as how many pipelines to run and on which computing machines to run them. MATIS has a fail-safe capability. At each step, MATIS captures and retains pertinent information needed to complete the step and start the next step. In the event of a restart, this information is retrieved so that processing can be resumed appropriately. At this writing, it is planned to develop a graphical user interface (GUI) for monitoring and controlling a product generation engine in MATIS. The GUI would enable users to schedule multiple processes and manage the data products produced in the processes. Although MATIS was initially designed for instrument data product generation,

Cheng, Cecilia S.↗

Anatomy of a Security Operations Center

Many agencies and corporations are either contemplating or in the process of building a cyber Security Operations Center (SOC). Those Agencies that have established SOCs are most likely working on major revisions or enhancements to existing capabilities. As principle developers of the NASA SOC; this Presenters' goals are to provide the GFIRST community with examples of some of the key building blocks of an Agency scale cyber Security Operations Center. This presentation viII include the inputs and outputs, the facilities or shell, as well as the internal components and the processes necessary to maintain the SOC's subsistence - in other words, the anatomy of a SOC. Details to be presented include the SOC architecture and its key components: Tier 1 Call Center, data entry, and incident triage; Tier 2 monitoring, incident handling and tracking; Tier 3 computer forensics, malware analysis, and reverse engineering; Incident Management System; Threat Management System; SOC Portal; Log Aggregation and Security Incident Management (SIM) systems; flow monitoring; IDS; etc. Specific processes and methodologies discussed include Incident States and associated Work Elements; the Incident Management Workflow Process; Cyber Threat Risk Assessment methodology; and Incident Taxonomy. The Evolution of the Cyber Security Operations Center viII be discussed; starting from reactive, to proactive, and finally to proactive. Finally, the resources necessary to establish an Agency scale SOC as well as the lessons learned in the process of standing up a SOC viII be presented.

Wang, John↗

Communication and Social Science in the Satellite Needs Working Group (SNWG) Assessment

Every two years, NASA conducts an in-depth assessment of the satellite Earth observation data needs of U.S. federal civilian agencies submitted through the Satellite Needs Working Group (SNWG) survey. The SNWG assessment occurs at the nexus of science and people: in the 2022 assessment, over 100 scientists across NASA, NOAA, and USGS were organized to interview over 165 end users at 29 agencies about their unique satellite needs, brainstorm a range of solutions to meet those needs, and communicate back to agencies about resources available for meeting their needs. The innovative approaches to communication, organization, and team make-up that will be described in this talk are vital to the success of the SNWG assessment. As the first major step in evaluating a satellite need, the tri-agency assessment team interviews the agency SMEs who submitted the survey to understand how satellite data could help inform their decision-making process or enable them to fulfill their key responsibilities. In preparation, NASA utilizes social scientists to provide training to all assessment participants on how to hold a discovery-centered interview, including starting with a purpose, creating a welcoming space, exploring all aspects and edges of the need, and brainstorming possible solutions to meet the need. After the interviews, assessment participants propose and review solutions across all thematic areas, seeking those that will help multiple agencies. During the selection process, agencies expected to benefit from a new solution have an opportunity to provide feedback on the proposed activity and are invited to co-design the solution with NASA, should it be implemented. The organization of needs and solutions takes place in Asana, a workflow management tool adapted for the SNWG assessment, and the Report Generation Tool (RGT) enables assessment teams to collaboratively write reports that are returned to each agency with information on current and upcoming resources that help meet their needs.

Katrina Virts↗

Advances and Enhancements in the Fabric for Frontier Experiments Project at Fermilab

The FabrIc for Frontier Experiments (FIFE) project within the Fermilab Scientific Computing Division is charged with integrating offline computing components into a common computing stack for the non-LHC Fermilab experiments, supporting experiment offline computing, and consulting on new, novel workflows. We will discuss the general FIFE onboarding strategy, the upgrades and enhancements in the FIFE toolset, and plans for the coming year. These enhancements include: expansion of opportunistic computing resources (including GPU and high-performance computing resources) available to experiments; assistance with commissioning computing resources at European sites for individual experiments; StashCache repositories for experiments; enhanced job monitoring tools; and a custom workflow management service. Additionally we have completed the first phase of a Federated Identity Management system to make it easier for FIFE users to access Fermilab computing resources.

Herner, Kenneth↗

Economic Assessment of Nuclear Hybrid Energy Systems: Nuclear-Renewable-Water Integration in Arizona

One of the goals of the Nuclear-Renewable Hybrid Energy Systems (N-R HES) modeling and simulation (M&S) project is to assess the economic viability of N-R HES in a market that contains Variable Renewable Energy (VRE) sources like solar. The N-R HES M&S project is a multi-laboratory effort, led by Idaho National Laboratory (INL) and supported by Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL). Development of the N-R HES software framework was initiated at INL in 2016 [1] and has reached some level of maturity such that it can be applied to more than simple demonstration cases, e.g. real industry problems. Nevertheless, more capabilities are constantly added to accommodate the special needs of challenging, real-life problems. The N-R HES framework is built on the Risk Analysis Virtual ENvironment (RAVEN) code [2], which it uses as a driver and workflow manager for all calculations. There are four main cornerstones of the N-R HES simulation framework: 1) The generation of stochastic synthetic time series. 2) A set of probabilistic analysis and optimization algorithms available in RAVEN. 3) A set of models for representing the physical behavior of N-R HES. These can be reduced-order models or high-fidelity Modelica [3] models. 4) The RAVEN plug-in called CashFlow [4] that maps physical performance into economic performance. Within this framework, a broad spectrum of questions related to N-R HES can be addressed. One of the challenges currently of high interest is the increasing penetration of VRE altering the profile of the net demand (demand after removing all non-curtailable renewable energy sources, e.g. rooftop solar). The N-R HES software framework is capable of analyzing the potential feasibility of mitigating the resultant volatility in the net electricity demand. One possible solution to manage net demand volatility is adding stabilizing loads to the grid. These loads can be external industrial processes that are able to ramp production up and down quickly, or for regulated markets, adding variable internal loads that will effectively increase the baseload of the power plant and therefore reduce the risk of internal demand that is lower than the capacity of the power plant. The latter is a possible solution currently being considered by Arizona Public Service (APS), the operating owner of the Palo Verde (PV) Nuclear Power Plant (NPP).

97 MATHEMATICS AND COMPUTING↗

Workflow Submit Nodes as a Service on Leadership Class Systems

DOE scientists, today, have access to high performance computing (HPC) facilities with very powerful systems that enable them to execute their computations faster, more efficiently, and at greater scales than ever before. To further their knowledge and produce new discoveries, scientists rely on workflows - sometimes very complex - that provide them with an easy way to automate, reproduce and verify their computations. However, historically, creating workflow submission environments in large HPC facilities has been cumbersome, requires expertise and many man-hours of effort due to the peculiarities, policies, and the restrictions that these systems present. In this paper we discuss the approach a large DOE facility (OLCF) is taking in order to provide containers as a service to its users. This capability is used to create Pegasus workflow management system submit nodes as a service (WSaaS) at the Oak Ridge Leadership Computing Facilities (OLCF), targeting the Summit supercomputer. This deployment builds upon the Kubernetes/Openshift cluster (Slate) that exists within OLCF’s DMZ and its automation triggers. Additionally, we evaluate our approach’s overhead and effort to deploy the solution as compared to previous solutions, such as setting up a Pegasus submission environment on OLCF’s login nodes or submitting jobs remotely via the rvGAHP.

Papadimitriou, George↗

Vectorization of CMSSW offline software

The CMS experiment has been utilizing vectorization, or SIMD, in parts of its data processing applications for over a decade. On x86 platforms the vectorization level is still SSE3. In the past attempts to use wider vector instruction sets such as AVX or AVX-512 have, in practice, not resulted in improvements in the overall event processing throughput, because the CPUs scale down their frequency when processing AVX instructions. In addition, a notable part of the global pool of CMS’ resources has been old systems either not supporting AVX, or where the CPU frequency downscaling impacts all cores of the CPU. CMS has nevertheless continued to vectorize more of its application code, and in this work we review profiling methods we have found effective to find out pieces of code that would benefit from vectorization, and techniques to transform those codes such that the GCC compiler is able to auto-vectorize those codes. The build system used for CMSSW, Scram, has also been enha nced to be able to build code for multiple CPU microarchitectures such that the shared libraries of desired microarchitecture level can be loaded based on the CPU of the system. This multi-microarchitecture setup is invisible to the workflow management system, which makes its deployment straightforward. We describe in detail how this multi-microarchitecture build is set up, and measure the impact of using wider vector units than SSE3 on the event processing throughput of CMS applications such as simulation and reconstruction on recent x86 CPUs.

Gartung, Patrick↗

Interactive Visualization of Multi-Group Cross Sections on High-Fidelity Spatial Meshes

Core simulation tools utilizing Monte Carlo transport methods represent the 'Holy Grail' for nuclear reactor analysis. However, deterministic transport methods pose a number of advantages to Monte Carlo from a computational perspective, which seems likely to make these methods more viable in the near to intermediate term. Deterministic methods almost universally discretize the energy domain in a few to hundreds of energy groups. One of the key challenges for deterministic transport-based methods to be viable is accurate, reactor agnostic multi-group cross section generation. This paper describes tools for data processing and visualization of multigroup cross sections generated on high-fidelity spatial meshes from the OpenMC Monte Carlo code. Next generation deterministic transport reactor core modeling tools will require multi-group cross section (MGXS) generation on high-fidelity spatial meshes. High-fidelity MGXS are necessary for the accurate simulation of neutron physics in nuclear reactors with a high degree of spectral heterogeneity - e.g., large localized neutron flux gradients throughout a reactor core. Although many local (e.g., pin cell) approximations have been developed to model the scalar flux to compute spectral-averaged MGXS, these techniques cannot account for complex intra-pin and intra-assembly spatial self-shielding effects. Monte Carlo presents the most accurate method for reactor agnostic multi-group cross section generation since it does not require the use of local approximations to the flux. Monte Carlo has been proposed as a highly desirable framework for reactor agnostic cross section generation for many years. Monte Carlo methods can effectively embed all of the relevant spectral effects into the MGXS through the random particle tracking and interaction sampling processes. Previous work has applied MCNP and Serpent to compute few-group constants for diffusion calculations, and OpenMC to compute multi-group cross sections for transport-based methods. The primary difficulty with using Monte Carlo for MGXS generation is the tremendous computational resources required to adequately converge multi-group cross sections in each spatial region and energy group. Recent development of the OpenMC Monte Carlo code for high-performance computing platforms has made multigroup cross section generation from Monte Carlo more tractable in the foreseeable future. The recent release of OpenMC v0.7.1 includes a new Python-based module for MGXS generation. The MGXS generation module leverages many of the algorithms and features for 'big data' analysis of large tally datasets on complex spatial meshes. This paper describes the data management workflow and visualization tools which have been developed to explore the plethora of MGXS data generated with OpenMC. It is the authors' hope that the development of the visualization tool described in this paper will ultimately enable the design of machine learning algorithms to accelerate the convergence rate of high-fidelity multi-group cross section generated with Monte Carlo. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Novel Approaches Toward Scalable Composable Workflows in Hyper-Heterogeneous Computing Environments

The annual Workshop on Workflows in Support of Large-Scale Science (WORKS) is a premier venue for the scientific workflow community to present the latest advances in research and development on the many facets of scientific workflows throughout their life-cycle. The Lightning Talks at WORKS focus on describing a novel tool, scientific workflow, or concept, which are work-in-progress and address emerging technologies and frameworks to foster discussion in the community. This paper summarizes the lightning talks at the 2023 edition of WORKS, covering five topics: leveraging large language models to build and execute workflows; developing a common workflow scheduler interface; scaling uncertainty workflow applications on exascale computing systems; evaluating a transcriptomics workflow for cloud vs. HPC systems; and best practices in migrating legacy workflows to workflow management systems.

Titov, Mikhail↗