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The First Virtual Human Global Summit: Prepublication Meeting Report

This is the prepublication report for the First Virtual Human Global Summit held in October 2023. Organized collaboratively by Frederick National Laboratory for Cancer Research, Brookhaven National Laboratory, University College London, and Eviden, the 2023 Virtual Human Global Summit convened global thought leaders to bring together multiple perspectives across domains and organizations. The intent of the Summit was to foster collaboration among key leaders internationally whose combined efforts are required to advance patient-focused precision medicine through medical digital twins. Participants represented cancer and biomedical research, industry, infrastructure, clinical research, community health, non-profit organizations, government, and general public interests. The Summit included over 80 attendees across three continents including native American tribes. The Summit was held to share insights about the state of the art for medical digital twins, provide motivating opportunities and identify key challenges along the path to improved health and wellness through virtual human models and personalized digital twins. The Summit included sessions emphasizing the primary areas of research, infrastructure, clinical application, government support, and adoption/sustainability. Several examples of digital twins were referenced or mentioned through the course of the Summit including digital twin approaches in cancer, radiation oncology, molecular scale digital twins, diabetes, and sepsis. The summit report includes perspectives on the current state, challenges and guidance across research, infrastructure, clinical translation and community adoption, as well as multiple key insights from industry perspectives.

99 GENERAL AND MISCELLANEOUS↗

U.S. Department of Energy-National Lab Equity Summit: Grid Planning and Operations (Workshop Report)

This report summarizes the U.S. DOE and national laboratories equity summit that was held on February 5, 2024, and focused on grid planning and operations. The objectives of the summit were to connect DOE and lab researchers working on grid-related equity issues, share information on current and planned grid-related equity projects and initiatives, and inspire and educate participants by hearing from our panelists about solutions and challenges to integrating equity in grid planning and operations. The summit included two panels of industry leaders. The first was a state and community perspectives panel that included representatives from a state public utility commission (Oregon Public Utility Commission), a state energy office (Washington Department of Commerce), a state utility consumer advocate (Connecticut Consumer Counsel), and industry consultants (Elevated Engagement and ArkSpring Consulting). Panelists shared successes they have seen, critical challenges related to equity and grid planning and operations, and other considerations. The second panel addressed utility perspectives and included representatives from two utilities (Commonwealth Edison and Tacoma Power), the National Rural Electric Cooperative (NRECA), and a former utility employee and legal consultant. Panelists discussed the role of the utility concerning equity, the most significant technical and data modeling needs and opportunities, and the role the labs could help advance equity in grid planning and operations. There was also a session on partner organization presentations. Argonne National Laboratory made a short presentation on the Grid Modernization Laboratory Consortium (GMLC) project they are leading on equity-informed power system planning. NARUC, NASEO, and the Clean Energy States Alliance, as partners of the GMLC project also shared updates on relevant activities and resources. During the summit, there were two rounds of lightning presentations by national labs and DOE highlighting research that addresses equity and grid planning and operations (Tables 5 and 6 and slides in the Appendix). The goal of the lightning rounds was to share information between participants to encourage collaboration and leverage ongoing research at labs and DOE. The summit included two interactive exercises where summit participants shared their perspectives on relevant equity projects and initiatives (Table 2), key challenges regarding equity and grid planning and operations (Table 3), and promising innovations or progress (Table 4). At the end of the session, participants were asked to share essential insights from the event (Table 7) and an action they plan to take as a result of the event. Participants agreed that the event was useful in helping them share and learn from each other. The project team plans to use the information from the summit as a starting point to help inform future research and technical assistance. In 2026, another Equity Summit will be held (virtually or in person) as part of the same project to help raise awareness and disseminate research and resources completed during the project's duration.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Workflows Community Summit: Tightening the Integration between Computing Facilities and Scientific Workflows

Scientific workflows are used almost universally across science domains for solving complex and largescale computing and data analysis problems. The importance of workflows is highlighted by the fact that they have underpinned some of the most significant discoveries of the past decades. Many of these workflows have significant computational, storage, and communication demands, and thus must execute on a range of large-scale computer systems, from local clusters to public clouds and upcoming exascale HPC platforms. Managing these executions is often a significant undertaking, requiring a sophisticated and versatile software infrastructure. Historically, infrastructures for workflow execution consisted of complex, integrated systems, developed in-house by workflow practitioners with strong dependencies on a range of legacy technologies—even including sets of ad hoc scripts. Due to the increasing need to support workflows, dedicated workflow systems were developed to provide abstractions for creating, executing, and adapting workflows conveniently and efficiently while ensuring portability. While these efforts are all worthwhile individually, there are now hundreds of independent workflow systems. These workflow systems are created and used by thousands of researchers and developers, leading to a rapidly growing corpus of workflows research publications. The resulting workflow system technology landscape is fragmented, which may present significant barriers for future workflow users due to many seemingly comparable, yet usually mutually incompatible, systems that exist. In order to tackle some of the challenges described above, the DOE-funded ExaWorks and NSF-funded WorkflowsRI projects have organized in 2021 a series of events entitled the “Workflows Community Summit”. The third edition of the “Workflows Community Summit” explored workflows challenges and opportunities from the perspective of computing centers and facilities. This third summit builds on two prior summits (https://workflowsri.org/summits) that (i) established a high level vision for workflows research; and (ii) explored technical approaches for realizing that vision. The third summit brought together a small group of facilities representatives with the aim to understand how workflows are currently being used at each facility, how facilities would like to interact with workflow developers and users, how workflows fit with facility roadmaps, and what opportunities there are for tighter integration between facilities and workflows. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

97 MATHEMATICS AND COMPUTING↗

Learning to Scale the Summit: AI for Science on a Leadership Supercomputer

The Summit system at Oak Ridge National Lab-oratory (ORNL) has been the world's top AI for science su-percomputer for several years, ranked world's fastest computer at its 2018 launch and currently top system in the US and #2 on the TOP5OO list. Summit's purposeful design to handle both conventional modeling and simulation science and emerging AI workloads has made it a leading destination for AI-powered computational science. We report here on AI for science usage on Summit near the midpoint of its lifespan. We review AI usage across the many science projects that have used Summit. We then examine in detail a set of applications scaling AI to full system as well as projects implementing AI-coordinated science discovery workflows on Summit. Finally, we offer some observations regarding the future of advancing scientific knowledge and understanding via AI, especially in the context of leadership-class scientific computing.

Joubert, Wayne↗

The HPC Container Experience on the Summit Supercomputer

Containers are seeing widespread use in the world of High Performance Computing, with many HPC Centers either providing their own containerization solution or adopting existing ones like Singularity and Apptainer. The demand for containerization options come from users who want to take advantage of the portability and reproducibility containers can provide, as well as being able to build and use applications that are only distributed in container form or are otherwise unsuited to natively run in an HPC environment. The users served by the Oak Ridge Leadership Computing Facility are no exception. We go over the past and current containerization offerings at the Oak Ridge Leadership Computing Facility, mainly focusing on the Summit supercomputer. We arrive at using a combination of Podman and Singularity to allow users to build and run containers directly on Summit, without requiring external resources or hardware for any step of the process. We look at a couple of projects running on Summit that greatly benefited from being able to use containers on Summit. And we compare benchmarks running natively and in containers on Summit at different scales, observing minimal performance difference and consistent behavior across all tests.

Abraham, Subil↗

OLCF Summit Supercomputer GPU Snapshots During Double-Bit Errors and Normal Operations

As we move into the exascale era, the power and energy footprints of high-performance computing (HPC) systems have grown significantly larger. Due to the harsh power and thermal conditions the system, components are exposed to extreme operating conditions. Operation of such modern HPC systems requires deep insights into long term system behavior to maintain its efficiency as well as its longevity. To help the HPC community to gain such insights, we provide double-bit errors using system telemetry data and logs collected from the Summit supercomputer, equipped with 27,648 Tesla V100 GPUs with 2nd-generation high-bandwidth memory (HBM2). The dataset relies on Nvidia XID records internally collected by GPU firmware at the time of failure occurrence, on the reboot-time logs of each Summit node, on node-level job scheduler records collected after each job termination, and on a 1Hz data rate from the baseboard management controllers (BMCs) of each Summit compute node using the OpenBMC event subscription protocol. Technical details can be found in the paper Oles et. al “Understanding GPU Memory Corruption at Extreme Scale: The Summit Case Study” ICS’24 (https://doi.org/10.1145/3650200.3656615).

97 MATHEMATICS AND COMPUTING↗

April 2020 Darshan counters from the Summit supercomputer

This dataset is the Darshan counters collected from the Summit supercomputer in a month of April 2020. 1. Description of methods used for collection/generation of data: Job submitted on Summit HPC system when completed successfully and has made I/O calls (captured by Darshan tool) writes a Darshan log file on alpine filesystem. One job can have multiple `jsrun` commands and Darshan will generate separate logs each log corresponding to an `jsrun` command, so a job can have one or more Darshan logs associated with it. 2. Methods for processing the data: To process the data, we first use `darshan-util` tool to parse the Darshan logs. Then we restructure the logs and merge data from multiple Darshan logs if they belong to the same Summit job.

97 MATHEMATICS AND COMPUTING↗

Energy Equity and Environmental Justice Summit Report 2022

Pacific Northwest National Laboratory (PNNL) hosted a limited-engagement Energy Equity and Environmental Justice (EEEJ) Summit on September 28, 2022, with the Department of Energy (DOE) Office of Economic Impact and Diversity (DOE-ED) and DOE national laboratories: Argonne National Laboratory, Idaho National Laboratory, Lawrence Livermore National Laboratory, National Renewable Energy Laboratory, Oak Ridge National Laboratory, Sandia National Laboratories, and Savannah River National Laboratory. The goal of the Summit was for labs to highlight their capabilities in the EEEJ space and connect them to DOE-ED’s mission and goals as well as share lessons learned and best practices in our various programmatic spaces. The event commenced with an opening address from Director Shalanda Baker (DOE-ED), which included a call to action for the national labs. Three presentation panels followed, giving insights to the programs stewarded by national laboratories that are currently taking steps to enhance the way science is implemented through equity and justice lenses. A roundtable discussion concluded the Summit and highlighted lessons learned, gaps, challenges, opportunities, and future needs that will improve the impact and partnership of EEEJ work at DOE, national laboratories, at other agencies and institutions, and in other programmatic areas. Interest among participants to stay connected and coordinated and to partner on EEEJ work across labs was emphasized, including a suggestion to establish an intra-laboratory community of practice.

54 ENVIRONMENTAL SCIENCES↗

The 2025 “Hacking Limnology” Workshop Series and DSOS Virtual Summit: A Half Decade of Data‐Intensive Aquatic Science

The 5th Aquatic Ecosystem MOdeling Network—Junior (AEMON-J) “Hacking Limnology” Workshop and 6th Virtual Summit: Incorporating Data Science and Open Science in the Aquatic Sciences (DSOS) convened 21–25 July 2025. As in previous years (Fig. 1; Meyer and Zwart 2020; Meyer et al. 2021b, 2021c, 2022, 2024), the virtual workshops and summit were free of charge, the content was formatted to allow for broad engagement from a globally distributed audience, and workshop materials and recordings were made available on the AEMON-J/DSOS archive (Meyer et al. 2021a). In contrast to previous years, which primarily focused on inland aquatic ecosystems, this year's workshops and summit showcased a notable plurality of ecosystem types, with workshops spanning marine, riverine, and lacustrine environments. The weeklong event brought together researchers and practitioners interested in the nexus of data science, open science, and the aquatic sciences, hosting between 47 and 65 attendees at a single time and a higher number of registrants (n = 389), who might opt to access the material asynchronously.

Meyer, Michael F. [US Geological Survey, Portland,↗

Pre-exascale accelerated application development: The ORNL Summit experience

High-performance computing (HPC) increasingly relies on heterogeneous architectures to achieve higher performance. In the Oak Ridge Leadership Facility (OLCF), Oak Ridge, TN, USA, this trend continues as its latest supercomputer, Summit, entered production in early 2019. The combination of IBM POWER9 CPU and NVIDIA V100 GPU, along with a fast NVLink2 interconnect and other latest technologies, pushes system performance to a new height and breaks the exascale barrier by certain measures. Due to Summit's powerful GPUs and much higher GPU–CPU ratio, offloading to accelerators becomes a requirement for any application, which intends to effectively use the system. To facilitate navigating a complex landscape of competing heterogeneous architectures, a collection of applications from a wide spectrum of scientific domains is selected for early adoption on Summit. In this article, the experience and lessons learned are summarized, in the hope of providing useful guidance to address new programming challenges, such as scalability, performance portability, and software maintainability, for future application development efforts on heterogeneous HPC systems.

97 MATHEMATICS AND COMPUTING↗

Plant Summit 2019

The Plant Science Research Network organized the Plant Summit 2019, which took place February 10-13, 2019 at Biosphere 2 (Oracle, AZ). The Summit brought together plant scientists from many quarters, including stakeholders from academic institutions, government, nonprofits, and private industry with a broad range of experience in plant science research and education. Participants were guided through a facilitated workshop to review and assess the outcomes from previous PSRN workshops on cyberinfrastructure, postgraduate training, broadening participation, and future scenarios. An outcome of the Summit is the development of a report, “The Plant Science Decadal Vision (2020-2030): Reimagining the Potential of Plants for a Healthy Future.” The Decadal Vision frames societally vital, exciting and far-reaching research challenges as being necessary and deeply interwoven with human and technical resources. An Executive Summary of that report is provided.

59 BASIC BIOLOGICAL SCIENCES↗

Corral Summit Pumped Storage Hydropower Hybrid: Site Suitability Assessment

In 2024, Idaho National Laboratory (INL) and Pacific Northwest National Laboratory (PNNL) initiated a technical-assistance project to support Cat Creek Energy, LLC, (CCE) in evaluating site suitability for the proposed Corral Summit Pumped Storage Hydropower (PSH) project in south-central Idaho near Mackay Reservoir. The Corral Summit facility incorporates battery storage and photovoltaic (PV) solar arrays in a Trybrid configuration to deliver large-volume long-duration (LVLD) storage solutions for rural electric cooperatives in eastern Idaho. The evaluation process focused on determining the most-suitable location for the upper reservoir of the PSH system, guided by a comprehensive assessment framework spanning multiple categories, including physical characteristics, environmental constraints, building infrastructure, regulatory constraints, cultural resources and sensitivity, social factors, and power market and grid integration. Each site was analyzed based on a ranking scale (0–1), which scores ranging from “severely disfavored” to “highly favored,” allowing detailed comparisons of site-specific conditions. Categories such as hydraulic head, utilities corridor, land ownership, and transmission-grid limitations emerged as key contributors to the overall assessment. Site 2 (Idaho Trust) demonstrated a slight advantage over Site 1 (Bureau of Land Management) primarily due to favorable outcomes in regulatory constraints, building infrastructure, and power-market integration. However, Site 1 outperformed Site 2 in factors related to physical characteristics and social factors. The report emphasizes the need for further evaluation of both sites before clear determination of which site is preferred, due to the limited information available on either site at the time of this report. Key areas of evaluation to clearly define the preferred site are ecological impacts, cultural-resource surveys, and economic-feasibility assessments. For successful project execution, recommended follow-up actions include seismic and geotechnical surveys, groundwater and habitat monitoring, regulatory reviews of water rights and right-of-way agreements, cultural engagement with local tribal governments, and enhanced stakeholder strategies. These efforts will ensure the Corral Summit Trybrid facility meets local energy needs while balancing environmental, social, and regulatory responsibilities.

13 - HYDRO ENERGY↗

Corral Summit Pumped Storage Hydropower Hybrid Site Suitability Assessment (Rev.1)

In 2024, Idaho National Laboratory (INL) and Pacific Northwest National Laboratory (PNNL) initiated a technical-assistance project to support Cat Creek Energy, LLC, (CCE) in evaluating site suitability for the proposed Corral Summit Pumped Storage Hydropower (PSH) project in south-central Idaho near Mackay Reservoir. The Corral Summit facility incorporates battery storage and photovoltaic (PV) solar arrays in a Trybrid configuration to deliver large-volume long-duration (LVLD) storage solutions for rural electric cooperatives in eastern Idaho. The evaluation process focused on determining the most-suitable location for the upper reservoir of the PSH system, guided by a comprehensive assessment framework spanning multiple categories, including physical characteristics, environmental constraints, building infrastructure, regulatory constraints, cultural resources and sensitivity, social factors, and power market and grid integration. Each site was analyzed based on a ranking scale (0–1), which scores ranging from “severely disfavored” to “highly favored,” allowing detailed comparisons of site-specific conditions. Categories such as hydraulic head, utilities corridor, land ownership, and transmission-grid limitations emerged as key contributors to the overall assessment. Site 2 (Idaho Trust) demonstrated a slight advantage over Site 1 (Bureau of Land Management) primarily due to favorable outcomes in regulatory constraints, building infrastructure, and power-market integration. However, Site 1 outperformed Site 2 in factors related to physical characteristics and social factors. The report emphasizes the need for further evaluation of both sites before clear determination of which site is preferred, due to the limited information available on either site at the time of this report. Key areas of evaluation to clearly define the preferred site are ecological impacts, cultural-resource surveys, and economic-feasibility assessments. For successful project execution, recommended follow-up actions include seismic and geotechnical surveys, groundwater and habitat monitoring, regulatory reviews of water rights and right-of-way agreements, cultural engagement with local tribal governments, and enhanced stakeholder strategies. These efforts will ensure the Corral Summit Trybrid facility meets local energy needs while balancing environmental, social, and regulatory responsibilities.

13 - HYDRO ENERGY↗

Summit Darshan Archival Dataset

Summit Darshan Archival Dataset contains 2021 Summit Darshan log data for 25 applications and is grouped into science domains. The dataset is processed, and all the propriety fields are anonymized. The resultant data is converted into a tabular structure and saved in parquet file format. In this notebook, we demonstrate how to access the data. Data Organization: The data is organized into two directories: Darshan total (`darshan_total`): List all the high levels generated by the `darshan-parser --total` command on `.darshan` files. There is one parquet file for each application. Note: `uid` and `exe` field are masked Darshan detail (`darshan_detail`): This data contains detailed job level log information extracted by command `darshan-parser` on the raw `.darshan` files. The data is sorted by directory hierarchy in the order of `year/month/day (2021/12/07)`. For instance, to get the data for a `job_id` 3819766 of application `App11`, which was executed on `2021-12-07`can be accessed as follows. Note:`uid` and `filename` fields are masked

97 MATHEMATICS AND COMPUTING↗

The 2024 “Hacking Limnology” Workshop Series and Virtual Summit: Increasing Inclusion, Participation, and Representation in the Aquatic Sciences

The 4th Aquatic Ecosystem MOdeling Network—Junior (AEMON-J) Hacking Limnology Workshop and 5th Virtual Summit: Incorporating Data Science and Open Science in the Aquatic Sciences (DSOS) convened 15–19 July 2024. During the week, these joint communities engaged in activities at the intersection of big data, open science, modeling, remote sensing, and the aquatic sciences. The weeklong event, with over 100 aquatic science practitioners and enthusiasts, followed a similar structure to previous years, comprising three days of workshops followed by two days of the virtual summit.

54 ENVIRONMENTAL SCIENCES↗

Usage Pattern Analysis for the Summit Login Nodes

High performance computing (HPC) users interact with Summit through dedicated gateways, also known as login nodes. The performance and stability of these login nodes can have a significant impact on the user experience. In this study, the performance and stability of Summit’s five login nodes are evaluated by analyzing the log data from 2020 and 2021. The analysis focuses on the computing capability (CPU average load, users and tasks) and the storage performance, along with the associated job scheduler activity. The outcome of this study can serve as the foundation of a predictive modeling framework that enables the system admin of an HPC system to preemptively deploy countermeasures before the onset of a system failure.

Eiffert, Brett↗

Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer

Deep learning has contributed to major advances in the prediction of protein structure from sequence, a fundamental problem in structural bioinformatics. With predictions now approaching the accuracy of crystallographic experiments, and with accelerators like GPUs and TPUs making inference using large models rapid, genome-level structure prediction becomes an obvious aim. Leadership-class computing resources can be used to perform genome-scale protein structure prediction using state-of-the-art deep learning models, providing a wealth of new data for systems biology applications. Here we describe our efforts to efficiently deploy the AlphaFold v.2 program, for full-proteome structure prediction, at scale on the Oak Ridge Leadership Computing Facility's resources, including the Summit supercomputer. We performed inference to produce the predicted structures for 40,526 protein sequences, corresponding to four prokaryotic proteomes and one plant proteome, using under 4,400 total Summit node hours, equivalent to using the majority of the supercomputer for a little over one hour. We also designed an optimized structure refinement that reduced the time for the relaxation stage of the AlphaFold pipeline by over 10X for longer sequences. We demonstrate the types of analyses that can be performed on proteome-scale collections of sequences, including a search for novel quaternary structures and implications for functional annotation.

Gao, Mu↗