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Software Tools Ecosystem Project (STEP) Midyear Report CY2025

This document provides a technical project report for the first six months of 2025 for the Software Tools Ecosystem Project (STEP). The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities. Our challenges include the wide breadth of our stakeholders and rapidly evolving platform technology dependencies.

97 MATHEMATICS AND COMPUTING↗

Software Tools Ecosystem Project (STEP): CY2025 Annual Report

This document provides a technical project report for the Software Tools Ecosystem Project (STEP) during calendar year 2025. The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities.

97 MATHEMATICS AND COMPUTING↗

ANALYSIS OF THE MSL/MEDLI ENTRY DATA WITH COUPLED CFD AND MATERIAL RESPONSE.

The Mars Science Laboratory (MSL) was protected during its atmospheric entry by an instrumented heat-shield using NASA's Phenolic Impregnated Carbon Ablator (PICA) material. PICA is a lightweight carbon fiber/polymeric resin material that offers out-standing performances for protecting probes during planetary entry. The Mars Entry Descent and Landing Instrument (MEDLI) suite on MSL offers unique in-flight validation data for models of material response and atmospheric entry. MEDLI recorded, among other things, time-resolved in-depth temperature data of PICA using thermocouple sensors assembled in the MEDLI Integrated Sensor Plugs (MISP). The objective of this work is to showcase and analyze the coupling between the material response and the aerothermal environment. As shown in Figure 1, the workflow is divided into the following steps. First, the aerothermal properties are computed in the Data Parallel Line Relaxation (DPLR) code [3] and used with the Nonequilibrium air radiation (NEQAIR) program [8] to compute radiative heating. Second, the thermal response inside the material is computed in the Porous material Analysis Toolbox based on Open-FOAM (PATO) using a fixed blowing correction parameter. Third, the pyrolysis gases computed in PATO are used as inputs to a blowing boundary condition within DPLR. Fourth, the new environment properties from DPLR are used in NEQAIR to provide an updated solution, then both the updated aerothermal environment and radiative heating are used in PATO without blowing correction. The third and fourth steps are then repeated until convergence in surface temperature is obtained. Convergence in the radiative heating is generally achieved before surface temperature, at which point the radiative heating is no longer updated. Char mass loss rates are forced to zero to produce a non-receding surface condition. For early time points in the trajectory, where flow around the MSL aeroshell is rarefied, the Direct Simulation Monte Carlo (DSMC) code, SPARTA, is used to compute the aerothermal environment. Iteration between PATO and SPARTA is not performed due to the computational cost of DSMC simulations. Preliminary results of the coupling between PATO and DPLR for the MSL heatshield atmospheric entry model are presented in Figures 2-4 at 65 seconds after entry interface. Figure 2 shows the surface temperature results from an uncoupled simulation in PATO with the blowing correction parameter applied (left) along with the coupled surface temperature after iteration (right). Figure 3 shows the surface temperature along the centerline from windward to leeward for easier comparison. Figure 4 shows the coupled and uncoupled pyrolysis gas blowing rate. Mars 2020 used a similar heatshield consisting of PICA for thermal protection during entry, descent, and landing. In preparation for Mars 2020 post-flight analysis, the predictive material response capability is benchmarked against flight data from MEDLI. This work represents an important milestone toward the development of validated predictive capabilities for designing thermal protection systems for planetary probes.

Mars Science Laboratory↗

Analysis of MSL/MEDLI Entry Data with Coupled CFD and Material Response

The Mars Science Laboratory (MSL) was protected during its atmospheric entry by an instrumented heatshield using NASA's Phenolic Impregnated Carbon Ablator (PICA) material [1]. PICA is a lightweight carbon fiber/polymeric resin material that offers outstanding performances for protecting probes during planetary entry. The Mars Entry Descent and Landing Instrument (MEDLI) suite on MSL offers unique in-flight validation data for models of material response and atmospheric entry. MEDLI recorded, among other things, time-resolved in-depth temperature data of PICA using thermocouple sensors assembled in the MEDLI Integrated Sensor Plugs (MISP) [2]. The objective of this work is to showcase and analyze the coupling between the material response and the aerothermal environment. As shown in Figure 1, the workflow is divided into the following steps. First, the aerothermal properties are computed in the Data Parallel Line Relaxation (DPLR) code [3] and used with the Nonequilibrium air radiation (NEQAIR) program [8] to compute radiative heating. Second, the thermal response inside the material is computed in the Porous material Analysis Toolbox based on OpenFOAM (PATO) [4,5,6] using a fixed blowing correction parameter. Third, the pyrolysis gases computed in PATO are used as inputs to a blowing boundary condition within DPLR. Fourth, the new environment properties from DPLR are used in NEQAIR to provide an updated solution, then both the updated aerothermal environment and radiative heating are used in PATO without blowing correction. The third and fourth steps are then repeated until convergence in surface temperature is obtained. Convergence in the radiative heating is generally achieved before surface temperature, at which point the radiative heating is no longer updated. Char mass loss rates are forced to zero to produce a non-receding surface condition. For early time points in the trajectory, where flow around the MSL aeroshell is rarefied, the Direct Simulation Monte Carlo (DSMC) code, SPARTA [7], is used to compute the aerothermal environment. Iteration between PATO and SPARTA is not performed due to the computational cost of DSMC simulations. Preliminary results of the coupling between PATO and DPLR for the MSL heatshield atmospheric entry model are presented in Figures 2-4 at 65 seconds after entry interface. Figure 2 shows the surface temperature results from an uncoupled simulation in PATO with the blowing correction parameter applied (left) along with the coupled surface temperature after iteration (right). Figure 3 shows the surface temperature along the centerline from windward to leeward for easier comparison. Figure 4 shows the coupled and uncoupled pyrolysis gas blowing rate. Mars 2020 used a similar heatshield consisting of PICA for thermal protection during entry, descent, and landing. In preparation for Mars 2020 post-flight analysis, the predictive material response capability is benchmarked against flight data from MEDLI. This work represents an important milestone toward the development of validated predictive capabilities for designing thermal protection systems for planetary probes.

Thermal Protection Systems↗

Climate Analytics as a Service

Exascale computing, big data, and cloud computing are driving the evolution of large-scale information systems toward a model of data-proximal analysis. In response, we are developing a concept of climate analytics as a service (CAaaS) that represents a convergence of data analytics and archive management. With this approach, high-performance compute-storage implemented as an analytic system is part of a dynamic archive comprising both static and computationally realized objects. It is a system whose capabilities are framed as behaviors over a static data collection, but where queries cause results to be created, not found and retrieved. Those results can be the product of a complex analysis, but, importantly, they also can be tailored responses to the simplest of requests. NASA's MERRA Analytic Service and associated Climate Data Services API provide a real-world example of climate analytics delivered as a service in this way. Our experiences reveal several advantages to this approach, not the least of which is orders-of-magnitude time reduction in the data assembly task common to many scientific workflows.

big data↗

Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptions

The Sabatier principle is of fundamental importance to computational catalyst discovery, saving researchers time and expense by predicting catalytic activity in silico at scale. However, as polycrystalline and nanoscale catalysts increasingly dominate industry, computational screening tools must be adapted to these uses. In this work, we demonstrate the effectiveness of computational adsorption energy screening in nanocatalysis by comparing a multisite adsorption energy prediction workflow against a large experimental dataset of hydrogen evolution activities over bimetallic nanoparticles. Comparing 16 million hydrogen adsorption energy predictions with the hydrogen evolution activity of 5300 experiments across 84 monometallic and bimetallic systems, we discover that favorable adsorption energies are a necessary condition for experimental activity, but other factors often determine trends in practice. Finally, about half of the bimetallic search space can be excluded from experimental screens using hydrogen adsorption predictions, but this method may become significantly more powerful when combined with other screening tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A deep learning-based workflow for fast prediction of 3D state variables in geological carbon storage: A dimension reduction approach

Deep learning (DL) models are extensively used as surrogate models for high-fidelity simulations of multiphase fluid flow in porous media at large scales, enabling fast forecasts of the spatial–temporal evolution of three-dimensional (3D) state variables in geological carbon storage (GCS). However, training these models in high-dimensional space remains computationally demanding and prone to overfitting because of limited training data. This paper presents a novel workflow to address these challenges by integrating dimension reduction (DR) methods. Here, the proposed workflow employed pre-trained DR models to extract the latent variables of geological models and state variables and utilized the multi-layer perceptron (MLP) for constructing mapping functions between the input and output variables in latent spaces. Subsequently, the pre-trained reconstruction models converted the MLP-predicted latent state variables to their original high-dimensional form. Furthermore, we proposed a novel strategy for the DR and reconstruction of 3D saturation fields to account for the unique data characteristics of sparsity, nonuniformity, and discontinuity. The proposed strategy applied PCA and inverse PCA for 2D average saturation fields and developed a DL-based 3D reconstruction model, leveraging three 2D average saturation fields as input to produce a 3D saturation field as output. The pre-training of DR and reconstruction models and training of MLP models were conducted on 84 Gulf of Mexico (GoM) simulations and evaluated on 12 testing simulations. Each simulation contained 720 monthly time steps, with the first 360 months as the injection period and the rest as the post-injection period. The proposed workflow, incorporating DR and DL models, accurately predicts the normalized 3D pressure fields, achieving mean square error (MSE) of 2.92 × 10 -7 compared to the ground truth obtained from a full-physics simulator. Furthermore, the proposed strategy outperformed PCA and convolutional autoencoder (CAE) models on 3D saturation fields, resulting in minor workflow prediction errors with an MSE of 2.93 × 10 -5 . The results suggest the proposed workflow provides sufficient predictive fidelity across temporal and spatial scales, and enables a speedup of 160 times compared to the full-physics simulator, facilitating improved decision-making and risk assessment for large-scale GCS management in real-time scenarios.

3D reconstruction model↗

Preparing an on-Demand Cloud Processing Workflow for NISAR Ecosystems Science Products

In preparation for the NISAR launch and data collection in 2024, the NISAR Project Science Team is building workflows for each Science Team discipline (Ecosystems, Cryosphere, and Solid Earth). This abstract focuses on the Ecosystem disciplines and the development of on-demand cloud-processing workflows for wetlands inundation, forest biomass, agricultural active crop area, and forest disturbance. The workflow simulates NISAR data using UAVSAR or ALOS-2 Single Look Complex data, which are processed to Level 2 geocoded polarimetric covariance matrix products using InSAR Scientific Computing Environment 3.0 software and to Level 3 science products using the Algorithm Theoretical Basis Documents. In this presentation, we describe these workflows and efforts to improve efficiency and data accessibility by using a cloud processing system. We present preliminary sample products from each Ecosystem discipline: inundation, forest biomass, crop area, and forest disturbance.

Christensen, Alexandra↗

Arithmetic Primitives for Efficient Neuromorphic Computing

Neuromorphic computing is steadily gaining popularity in many scientific and engineering disciplines. However, one of the biggest problems that has prevented widespread usage of neuromorphic computing is the lack of efficient encoding methods. Traditional encoding methods such as binning, rate encoding, and temporal encoding are based on unary encoding and generate a large number of spikes for certain applications, making them less energy efficient. Lack of better encoding methods has also prevented preprocessing operations from being carried out on neuromorphic computers. As a result, over 99% of the time can be spent on data preprocessing and data transfer operations in some cases, leading to an inefficient workflow. In this paper, we present preliminary results that would enable us to efficiently encode data and perform basic arithmetic operations on neuromorphic computers. First, we present a neuromorphic approach for the two’s complement encoding of numbers and leverage it to devise addition and multiplication circuits, which could be used in preprocessing operations on neuromorphic computers. We test our approach on the SuperNeuroMAT simulator. Our results indicate that two’s complement is a highly efficient encoding method in terms of time, space, and energy complexity and that the addition and multiplication circuits produce accurate results on two numbers having arbitrary precision.

Wurm, Ahna↗

Early detection and uncertainty quantification of rapid sea-level rise from Antarctica

Focal Areas: (i) classification and/or anomaly detection methods applied towards identifying critical climate system thresholds; improved emulator design for (ii) reducing computational costs relative to full-physics models and (iii) improved uncertainty quantification workflows. Rationale: The evolution of the Antarctic ice sheet in response to climate change remains the single largest uncertainty in projecting future sea-level rise (SLR), with risk-averse projections for 2100 spanning between zero and a half meter. During the past decade, DOE has made substantial investments in new ice sheet and Earth system models needed to improve both understanding and predictive capability in this area. Yet major challenges remain, including better understanding when and under what circumstances significant increases in SLR from Antarctica may be initiated and better quantifying uncertainties in model-based SLR projections. Here, we discuss the potential for transformative advances in these areas through the application of machine learning and artificial intelligence (ML and AI, respectively).

54 ENVIRONMENTAL SCIENCES↗

Cultivating an Emergent Earth Observation Analytics Ecosystem in the Cloud

A diverse set of data analytics systems for Earth Observations are sprouting up in the Earth Science community, with a wealth of processing algorithms and analysis methods. There is a similar wealth of data resources available via myriad data providers and clearinghouses, including large institutional systems like the Earth Observing System Data and Information System, Comprehensive Large Scale Array-data Stewardship System, and Federated Earth Observation Missions gateway. With Earth system science driving a need to work with more datasets together, and the community developing more analysis tools (some of them dataset-specific), how can we develop analysis workflows that incorporate far-flung datasets and leverage analysis resources from multiple organizations? Cloud computing points the way toward a solution in two different respects. Firstly, the access to and abstraction of virtually unlimited storage and computing power provides an environment that enables more straightforward means of pulling datasets and analysis resources together. Just as importantly, however, cloud computing serves as an example of an "ecosystem" of interoperating services, since the essence of cloud computing is the presentation of all resources as a service, from hardware to infrastructure to platform to software. This enables the combination of off-the-shelf, diverse services to construct entire systems that emerge out of an equally diverse community of architects and developers. This approach can be similarly applied to the data and analysis resources in the Earth Observation community. By exposing these resources via well understood services, and consuming resources in the same way, different organizations can construct bespoke analysis workflows and systems for their own purposes. The key leap the community needs to make is to develop analysis systems in components that interact with other components via services. The result would be a rich ecosystem of analytics components that can be combined to analyze datasets at scale and in conjunction with other datasets from other sources.

chaos↗

DIRAC current, upcoming and planned capabilities and technologies

DIRAC is the interware for building and operating large scale distributed computing systems. It is adopted by multiple collaborations from various scientific domains for implementing their computing models. DIRAC provides a framework and a rich set of ready-to-use services for Workload, Data and Production Management tasks of small, medium and large scientific communities having different computing requirements. The base functionality can be easily extended by custom components supporting community specific workflows. DIRAC is at the same time an aging project, and a new DiracX project is taking shape for replacing DIRAC in the long term. This contribution will highlight DIRAC’s current, upcoming and planned capabilities and technologies, and how the transition to DiracX will take place. Examples include, but are not limited to, adoption of security tokens and interactions with Identity Provider services, integration of Clouds and High Performance Computers, interface with Rucio, improved monitoring and deployment procedures.

97 MATHEMATICS AND COMPUTING↗

A lightweight method for evaluating in situ workflow efficiency

Performance evaluation is crucial to understanding the behavior of scientific workflows. In this study, we target an emerging type of workflow, called in situ workflows. These workflows tightly couple components such as simulation and analysis to improve overall workflow performance. To understand the tradeoffs of various configurable parameters for coupling these heterogeneous tasks, namely simulation stride, and component placement, separately monitoring each component is insufficient to gain insights into the entire workflow behavior. Through an analysis of the state-of-the-art research, we propose a lightweight metric, derived from a defined in situ step, for assessing resource usage efficiency of an in situ workflow execution. By applying this metric to a synthetic workflow, which is parameterized to emulate behaviors of a molecular dynamics simulation, we explore two possible scenarios (Idle Simulation and Idle Analyzer) for the characterization of in situ workflow execution. In addition to preliminary results from a recently published study [11], we further exploit the proposed metric to evaluate a practical in situ workflow with a real molecular dynamics application, i.e., GROMACS. Here, experimental results show that the in transit placement (analytics on dedicated nodes) sustains a higher frequency for performing in situ analysis compared to the helper-core configuration (analytics co-allocated with simulation).

97 MATHEMATICS AND COMPUTING↗

Seismology in the Cloud: A New Streaming Workflow

Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.

58 GEOSCIENCES↗

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗

FAIR Ecosystems for Science at Scale

High Performance Computing (HPC) centers provide resources to users who require greater scale to “get science done”. They deploy infrastructure with singular hardware architectures, cutting-edge software environments, and stricter security measures as compared with users’ own resources. As a result, users often create and configure digital artifacts in ways that are specialized for the unique infrastructure at a given HPC center. Each user of that center will face similar challenges as they develop specialized solutions to take full advantages of the center’s resources, potentially resulting in significant duplication of effort. Much duplicated effort could be avoided, however, if users of these centers found it easier to discover others’ solutions and artifacts as well as share their own. The FAIR principles address this problem by presenting guidelines focused around metadata practices to be implemented by vaguely defined “communities”; in practice, these tend to gather by domain (e.g. bioinformatics, geosciences, agriculture). Domain-based communities can unfortunately end up functioning as silos that tend both to inhibit sharing of solutions and best practices as well as to encourage fragile and unsustainable improvised solutions in the absence of best-practice guidance. We propose that these communities pursuing “science at scale” be nurtured both individually and collectively by HPC centers so that users can take advantage of shared challenges across disciplines and potentially across HPC centers. We describe an architecture based on the EOSC-Life FAIR Workflows Collaboratory, specialized for use with and inside HPC centers such as the Oak Ridge Leadership Computing Facility (OLCF), and we speculate on user incentives to encourage adoption. We note that a focus on FAIR workflow components rather than FAIR workflows is more likely to benefit the users of HPC centers.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

PyARC Status Report: New Integrations and Upgrades to the Fast Reactor Analysis Workflow Management Tool

PyARC was initially developed as an open source tool to support fast reactor analyses using the Argonne Reactor Computation (ARC) code suite as a part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench initiative in FY17. The goal of this initiative is to provide a common user interface for model generation, real-time validation, execution, output processing, and visualization for all integrated codes. This is accomplished through the reliance on tools available in the Workbench framework and runtime environment. While initially developed to support the ARC codes, PyARC was extended in FY22 to wrap other NEAMS and non-ARC codes, including Griffin and OpenMC, in the supported other neutronics workflows, and support users in the adoption of NEAMS-supported high fidelity analysis codes. Most recently, NUBOW-3D, a recently adopted ARC code, was integrated to support reactor bowing calculations as well. Integration of these codes into the NEAMS Workbench directly benefits the advanced reactor modeling community by: • Providing a set of controlled, maintained, documented and validated scripts to generate inputs, which promotes best practices, reduces the learning curve, and facilitates project collaboration. • Improving the user experience: the Workbench interface provides assistance for building an input through auto-completion, real-time validation, document navigation, and geometry and results visualization. • Automating complex calculations and workflows for reactor analysis. • Helping users transition to using high-fidelity NEAMS codes along-side the ARC codes. In FY22, a progress report was published that described the state of each of the tools integrated into PyARC. Since then, there have been many enhancements and upgrades to the existing integrations as well as entirely new code integrations as well. This report details all new integrations and major developments in PyARC since the version 2.0.0 release highlighted in the FY22 report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗