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At least 217 records · Page 12

Editorial: Neuroscience, computing, performance, and benchmarks: Why it matters to neuroscience how fast we can compute

At the turn of the millennium the computational neuroscience community realized that neuroscience was in a software crisis: software development was no longer progressing as expected and reproducibility declined. The International Neuroinformatics Coordinating Facility (INCF) was inaugurated in 2007 as an initiative to improve this situation. The INCF has since pursued its mission to help the development of standards and best practices. In a community paper published this very same year, Brette et al. tried to assess the state of the field and to establish a scientific approach to simulation technology, addressing foundational topics, such as which simulation schemes are best suited for the types of models we see in neuroscience. In 2015, a Frontiers Research Topic “Python in neuroscience” by Muller et al. triggered and documented a revolution in the neuroscience community, namely in the usage of the scripting language Python as a common language for interfacing with simulation codes and connecting between applications. The review by Einevoll et al. documented that simulation tools have since further matured and become reliable research instruments used by many scientific groups for their respective questions. Open source and community standard simulators today allow research groups to focus on their scientific questions and leave the details of the computational work to the community of simulator developers. A parallel development has occurred, which has been barely visible in neuroscientific circles beyond the community of simulator developers: Supercomputers used for large and complex scientific calculations have increased their performance from ~10 TeraFLOPS (10 13 floating point operations per second) in the early 2000s to above 1 ExaFLOPS (10 18 floating point operations per second) in the year 2022. This represents a 100,000-fold increase in our computational capabilities, or almost 17 doublings of computational capability in 22 years. Moore's law (the observation that it is economically viable to double the number of transistors in an integrated circuit every other 18–24 months) explains a part of this; our ability and willingness to build and operate physically larger computers, explains another part. It should be clear, however, that such a technological advancement requires software adaptations and under the hood, simulators had to reinvent themselves and change substantially to embrace this technological opportunity. It actually is quite remarkable that—apart from the change in semantics for the parallelization—this has mostly happened without the users knowing. The current Research Topic was motivated by the wish to assemble an update on the state of neuroscientific software (mostly simulators) in 2022, to assess whether we can see more clearly which scientific questions can (or cannot) be asked due to our increased capability of simulation, and also to anticipate whether and for how long we can expect this increase of computational capabilities to continue.

biophysically detailed models↗

A Survey of Open-Source Tools for Transmission and Distribution Systems Research

This work presents a review of open-source electric power transmission and distribution systems analysis tools suitable for use by industry professionals and academic researchers. Due to the high complexity of the electric grid, there exist numerous tools and extensive research pertaining to nearly every aspect of the design, operation, and control of transmission and distribution networks. In addition to the commercial tools, a wide range of free, open-source tools, models, and data usable by the scientific community for related research have been developed by different organizations, including both international and US universities and national laboratories. However, due to the absence of a catalog of available tools, models and data, researchers often lack a knowledge of existing capabilities and may develop duplicative software and tools. Increasing awareness of these available resources seeks to accelerate their broader use, leading to more efficient and standardized grid analysis. This review paper (which is part of a larger survey effort that studied over 400 tools in the transmission, distribution, buildings, and electric vehicles space) outlines selected open-source resources that have been developed in power transmission and distribution systems research. It is anticipated that this work can serve as a guide for industry and academic researchers alike, ensuring that research efforts are well-channeled.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Scientific Core Library Stack (SCLS) v2026

SCLS (Scientific Core Library Stack) is an opinionated build and packaging system for scientific computing libraries developed at Lawrence Berkeley National Laboratory. It produces a coherent, reproducible stack of numerical libraries — including BLAS/LAPACK, MPI, sparse direct and iterative solvers, graph partitioners, and parallel I/O libraries (e.g., PETSc, SLEPc, HDF5, NetCDF, MUMPS, OpenBLAS) — that work together without manual repair by downstream scientific software. From a single recipe-and-flavor model, SCLS produces native RPM packages for RHEL-family Linux, DEB packages for Debian/Ubuntu, direct Unix-style prefix installs for HPC and locked-down environments, and native macOS builds. Multiple build "flavors" (e.g., GCC+OpenBLAS, GCC+MKL, Intel+MKL, debug) coexist in distinct prefixes on the same host. Compared to general-purpose meta-build frameworks, SCLS is deliberately curated rather than infinitely configurable. It enforces deterministic, audit-friendly behavior: explicit build dependencies, no silent feature autodetection, a clear open-source license policy, and rpath-based runtime linkage so installs integrate cleanly with standard package-manager workflows.

Messe, Christian [Lawrence Berkeley National Labor↗

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final UW Report)

This report summarizes the University of Washington’s contributions to the ComPort project, Rigorous Testing Methods to Safeguard Software Porting, funded under the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research (ASCR), award number DE-SC0022081. UW’s work addressed numerics-driven correctness challenges arising in heterogeneous and rapidly evolving computing environments. Our efforts focused on developing interactive analysis tools, correctness-preserving rewriting systems, semantic-aware code-transformation infrastructure, and multi-language support for reproducible numerical experiments.

97 MATHEMATICS AND COMPUTING↗

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first implementation, the authors of the original publication wish to include J. Jakowski as co-author. The scientific content of the original publication is not affected.

42 ENGINEERING↗

Cascade Models in Simulation of Extended Heavy Targets Irradiated by Accelerated Proton and Deuteron Beams

The paper presents a survey of the main numerical models used for simulation of interaction of accelerated particle beams with target nuclei. These models form the core of the software for simulation of various experiments and experimental facilities both for scientific and applied purposes. The beam and target parameters considered in detail in this study (protons and deuterons with energies from 0.66 to 4 AGeV and bulk U targets) cover the range of interest in development of new concepts of nuclear power production aided by accelerated particle beams.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Hydropower Biological Evaluation Toolset Best Practice Guide

Field studies using live fish are necessary for the evaluation of turbine biological performance, but they cannot determine the specific hydraulic conditions or physical stresses experienced by the fish, the locations where deleterious conditions occur, or the specific causes of the biological response. Using the Sensor Fish (SF) sensing technology, this deficiency can be overcome because the SF can be released independently or concurrently with live fish directly into operating infrastructure, and it takes high-frequency measurements of hydraulic conditions such as pressure, acceleration, and rotation acting on a body in situ during downstream passage. The Hydropower Biological Evaluation Tools (HBET; Hou et al. 2018) software package, developed by Pacific Northwest National Laboratory (PNNL), is designed to assemble, organize, and process data collected by the PNNL-developed SF and by live fish. HBET was developed specifically to design SF field studies, process the raw data, and analyze the processed data efficiently and scientifically. Its objectives are to facilitate SF studies focused on characterizing hydraulic conditions and to apply SF data for evaluating the impacts on fish from passage through hydro-structures. HBET allows users to design new studies, analyze data, perform statistical analyses, and evaluate predicted biological responses. It can be used by researchers, turbine designers, hydropower operators, and regulators to evaluate hydro-structures to enhance environmental sustainability in a cost-effective manner.

13 HYDRO ENERGY↗

PHASM: A Toolkit for Creating AI Surrogate Models within Legacy Codebases

PHASM (“Parallel Hardware viA Surrogate Models”) is a software toolkit for creating AI-based surrogate models of scientific code. AI-based surrogate models are widely used for creating fast and inverse simulations. PHASM anticipates an additional future use case: adapting legacy code to modern hardware. While data centers are investing in heterogeneous hardware such as GPUs and FPGAs, many established scientific codebases remain unable to take advantage of the hardware’s higher parallelism without undergoing a costly rewrite. An alternative is to train a AI-based surrogate model to mimic computationally intensive functions in the code, and run the surrogate instead. PHASM formalizes a development lifecycle for such surrogate models, including discovering functions amenable to replacement with a surrogate model, predicting the resulting performance, identifying the function’s space of inputs and outputs, binding the model to the code, and managing model versions. A suite of software tools for facilitating these steps was written and validated against a set of model problems.

97 MATHEMATICS AND COMPUTING↗

EspressoDB: A scientific database for managing high-performance computing workflows

EspressoDB is a programmatic object-relational mapping (ORM) data management framework implemented in Python and based on the Django web framework. EspressoDB was developed to streamline data management, centralize and promote data integrity, while providing domain flexibility and ease of use. It is designed to directly integrate in utilized software to allow dynamical access to vast amount of relational data at runtime.

Chang, Chia↗

Autonomous Discovery in Science and Engineering

The Center for Advanced Mathematics for Energy Research Applications (CAMERA) is an integrated, cross-disciplinary center aimed at inventing, developing, and delivering the fundamental new mathematics required to capitalize on experimental investigations at scientific facilities. Jointly funded by the Office of Advanced Scientific Computing Research (ASCR) and the Office of Basic Energy Sciences (BES) within the US Department of Energy’s Office of Science, CAMERA identifies areas in experimental science that can be aided by new mathematical insights, develops the needed algorithmic tools, and delivers them as user-friendly software to the experimental community.

97 MATHEMATICS AND COMPUTING↗

Reference Hardware and Software Architecture for a Solenoid Pulser for Scientific Instrumentation at the National Ignition Facility

High current, high voltage solenoid pulser power systems for the generation of magnetic fields in a solenoid is not a radical or new concept. Despite being a cornerstone of scientific and weapons research for over 100 years, a commercial off the shelf unit easily configurable for a broad set of applications has yet to appear on the open market. Pulser systems are instead designed for specific target requirements. For gigawatt to terawatt systems, this is unavoidable. For megawatt systems however, many hundreds of thousands of dollars are wasted designing pulser systems from the ground up for clients, when it is possible to simply architect a modular system once that can have its capacitors swapped for many possible target applications. The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) is one such institution that would benefit from such a system, having bought such pulsers for several imaging systems. Ideally, all such a system would require is only a bachelors-level circuit analysis to find the correct capacitor values, as well as a written procedure to calibrate the software to correctly deliver the voltages required by the application. In this work, systems architecture and software engineering techniques are used to design and analyze such a system. Such a design, it is the hope of this author, will be used in scientific and engineering purposes in the future to build solenoid pulsers at the National Ignition Facility and other institutions to drastically cut development costs of scientific instrumentation.

42 ENGINEERING↗

SPEL: Software tool for Porting E3SM Land Model with OpenACC in a Function Unit Test Framework

Most high-end computers adopt hybrid architecture, porting a large-scale scientific code onto accelerators is necessary. The paper presents a generic method for porting large-scale scientific code onto accelerators using compiler directives within a modularized function unit test platform. We have implemented the method and designed a software tool (SPEL) to port the E3SM Land Model (ELM) onto the GPUs in the Summit computer. SPEL automatically generates GPU-ready test modules for all ELM functions, such as CanopyFlux, SoilTemperature, and EcosystemDynamics. SPEL breaks the ELM into a collection of standalone unit test programs for easy code verification and further performance improvement. We further optimize several ELM test modules with advanced techniques, including memory reduction, reconstructed parallel loops, and asynchronous GPU kernel launch. We hope our study will inspire new toolkit developments that expedite large-scale scientific code porting with compiler directives.

Schwartz, Peter↗

Scientific computing plan for the ECCE detector at the Electron Ion Collider

The Electron Ion Collider (EIC) is the next generation of precision QCD facility to be built at Brookhaven National Laboratory in conjunction with Thomas Jefferson National Laboratory. There are a significant number of software and computing challenges that need to be overcome at the EIC. During the EIC detector proposal development period, the ECCE consortium began identifying and addressing these challenges in the process of producing a complete detector proposal based upon detailed detector and physics simulations. Here, in this document, the software and computing efforts to produce this proposal are discussed; furthermore, the computing and software model and resources required for the future of ECCE are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Open hardware solutions in quantum technology

Quantum technologies, such as communication, computing, and sensing, offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer programming, we argue that there are additional advantages in developing open quantum hardware (OQH). Open quantum hardware encompasses open-source software for the control of quantum devices in labs, blueprints, and open-source toolkits for chip design and other hardware components, as well as openly accessible testbeds and facilities that allow cloud-access to a wider scientific community. We provide an overview of current projects in the OQH ecosystem, identify gaps, and make recommendations on how to close them at present. More open quantum hardware would accelerate technology transfer to and growth of the quantum industry and increase accessibility in science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Creating Apptainer Workflows with Docker-Compose-like Utilities

Creating Apptainer Workflows with Docker-Compose-like Utilities In this presentation, I will explore the utilization of a tool called process-compose, inspired by docker-compose, to create Apptainer-based services. This approach allows for easy deployment and management of fully containerized applications on High Performance Computing (HPC) systems without requiring elevated privileges. Benefits to the Ecosystem: By incorporating process-compose and Apptainer, I aim to address several key challenges in the HPC ecosystem: Simplified Workflow Management: Process-compose provides a user-friendly interface for defining and managing complex containerized application services, reducing the setup time and lowering the barrier to entry for new users. Enhanced Portability: Apptainer ensures that containerized applications can run consistently across different HPC environments, promoting greater portability and reducing compatibility issues. Process-compose is also a single binary that does not need to be installed by admin level users. Community Driven Solutions: This approach aligns with the goals of the High Performance Software Foundation (HPSF) to advance community-driven solutions. By sharing our experiences and insights, I hope to foster collaboration and innovation within the HPC community. Increased Productivity: The combination of process-compose and Apptainer streamlines the serve deployment process, allowing researchers and developers to focus more on their scientific work rather than the intricacies of system or service administration. Through this presentation, attendees will gain valuable insights into the practical implementation of containerized workflows on HPC systems, learn about the benefits of using process-compose and Apptainer, and understand how these tools can contribute to a more efficient HPC ecosystem.

97 - MATHEMATICS AND COMPUTING↗

Searches for New Long-Lived Particles and Upgrade to the ATLAS Inner Detector (Final Technical Report)

The search for new fundamental particles is one of the defining goals of the Large Hadron Collider (LHC). The discovery of the Higgs Boson by the ATLAS and CMS collaborations provided the capstone of the Standard Model of particle physics, but outstanding questions remain. Why does the Higgs boson have a mass of 125 GeV when its natural mass would be many orders of magnitude larger? Is there a universal symmetry which unites all three forces described by the Standard Model? Can that symmetry be extended to include gravity? Is dark matter, evidenced by astronomical observations, made of a particle that interacts via Standard Model forces with the rest of matter? Together, these motivations provide compelling arguments that new physical processes await discovery. This project addressed some outstanding questions about the fundamental particles and their interactions with the ATLAS experiment at the Large Hadron Collider. In particular, the project improved the discovery potential for new, long- lived particles produced via electroweak processes in proton-proton collisions and set world-leading limits on their existence for certain values of their potential mass and lifetime. To achieve this, the project developed new data analysis methods, developed new triggers to select events with new long-lived particles during data-taking of the ATLAS experiment, and analyzed the largest proton–proton collision dataset ever produced. The project also supported significant development of the data acquisition software for the upgrade to the ATLAS inner detector, the Inner TracKer (ITk). The upgrade of the ATLAS inner detector is essential to the success of the entire Phase II physics program on ATLAS. Personnel supported by the project provided support for integration, assembly, and testing of the inner two layers of the ITk pixel system during its prototype and pre-production phase. Four PhD students and two post-doctoral scholars were supported by the grant and received invaluable scientific training as part of the research endeavor. The students and postdocs gained essential professional skills in the areas of advanced data analysis techniques, statistical analysis of data and simulation, programming in C++ and Python, hardware and instrumentation development, and presentation and collaboration skills. Additionally, approximately ten undergraduate students supported through other funding sources participated in research activities synergistic with the goals of this project, receiving essential mentorship from the personnel supported by this project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Earth and Space Science Informatics Perspectives on Integrated, Coordinated, Open, Networked (ICON) Science

Abstract This article is composed of three independent commentaries about the state of Integrated, Coordinated, Open, Networked (ICON) principles (Goldman, et al., 2021b, https://doi.org/10.1029/2021EO153180 ) in Earth and Space Science Informatics (ESSI) and includes discussion on the opportunities and challenges of adopting them. Each commentary focuses on a different topic: (Section 2) Global collaboration, cyberinfrastructure, and data sharing; (Section 3) Machine learning for multiscale modeling; (Section 4) Aerial and satellite remote sensing for advancing Earth system model development by integrating field and ancillary data. ESSI addresses data management practices, computation and analysis, and hardware and software infrastructure. Our role in ICON science therefore involves collaborative work to assess, design, implement, and promote practices and tools that enable effective data management, discovery, integration, and reuse for interdisciplinary work in Earth and space science disciplines. Networks of diverse people with expertise across Earth, space, and data science disciplines are essential for efficient and ethical exchanges of findable, accessible, interoperable, and reusable (FAIR) research products and practices. Our challenge is then to coordinate the development of standards, curation practices, and tools that enable integrating and reusing multiple data types, software, multi‐scale models, and machine learning approaches across disciplines in a way that is as open and/or FAIR as ethically possible. This is a major endeavor that could greatly increase the pace and potential of interdisciplinary scientific discovery.

58 GEOSCIENCES↗

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↗