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At least 253 records · Page 14

SDAV Institute Final Report – February 2017

This report is organized into sections and subsections, each covering an area of development and deployment of technologies applied to scientific applications of interest to the Department of Energy. Each sub-section includes: 1) a summary description of the research, development, and deployment carried out, the results and the extent to which the stated project objectives were met; 2) significant results, including major findings, developments, or conclusions; 3) products, such as publications and presentations, software developed, project website(s), technologies or techniques, inventions, awards, etc., and 4) conclusions of the projects and future directions for research, development, and deployment in this technology area.

97 MATHEMATICS AND COMPUTING↗

Portals Reference Implementation v. 1.0

The Portals reference implementation is based on the Portals 4.X API, published by Sandia National Laboratories as a freely available public document. It is designed to be an implementation of the Portals Networking Application Programming Interface and is used by several other upper layer protocols like SHMEM, GASNet and MPI. It is implemented over existing networks, specifically Ethernet and InfiniBand networks. This implementation provides Portals networks functionality and serves as a software emulation of Portals compliant networking hardware. It can be used to develop software using the Portals API prior to the debut of Portals networking hardware, such as Bull’s BXI interconnect, as well as a substitute for portals hardware on development platforms that do not have Portals compliant hardware. The reference implementation provides new capabilities beyond that of a typical network, namely the ability to have messages matched in hardware in a way compatible with upper layer software such as MPI or SHMEM. It also offers methods of offloading network operations via triggered operations, which can be used to create offloaded collective operations. Specific details on the Portals API can be found at http://portals4.org.

Grant, RyanE.↗

Portals Reference Implementation v. 1.0

The Portals reference implementation is based on the Portals 4.X API, published by Sandia National Laboratories as a freely available public document. It is designed to be an implementation of the Portals Networking Application Programming Interface and is used by several other upper layer protocols like SHMEM, GASNet and MPI. It is implemented over existing networks, specifically Ethernet and InfiniBand networks. This implementation provides Portals networks functionality and serves as a software emulation of Portals compliant networking hardware. It can be used to develop software using the Portals API prior to the debut of Portals networking hardware, such as Bull’s BXI interconnect, as well as a substitute for portals hardware on development platforms that do not have Portals compliant hardware. The reference implementation provides new capabilities beyond that of a typical network, namely the ability to have messages matched in hardware in a way compatible with upper layer software such as MPI or SHMEM. It also offers methods of offloading network operations via triggered operations, which can be used to create offloaded collective operations. Specific details on the Portals API can be found at http://portals4.org.

Grant, Ryan E.↗

Next-Generation Marine Energy Software Needs Assessment

Over the past decade the marine energy industry has continued to grow and evolve, with new concepts and technologies constantly being pursued. Additionally, the field of computing is vastly different today than it was five or ten years ago. By utilizing advanced software and hardware architectures, like graphics processing units as well as parallelization and high-performance computing resources, software can produce higher quality outputs and a higher volume of outputs. These software and hardware resources can enable the marine energy community to exploit computational advancements from other research fields, which can include machine learning, differentiable programming, and controls co-design. Better integration of existing software and development of potential new software is necessary to take advantage of trends in modern computing and respond to the current and future needs of the marine energy community. In order to better understand the existing marine energy software landscape and industry needs, DOE's Water Power Technologies Office (WPTO) tasked Sandia National Laboratories and the National Renewable Energy Laboratory to update the needs assessment by identifying existing software gaps and software needs, and assisting WPTO in planning the next wave of marine energy software development. The proposed effort involved cataloguing and analyzing the available data on existing software related to marine energy. The marine energy software landscape has vastly changed in the last ten years. There are now nearly 230 different software packages utilized by the marine energy sector, compared to a decade ago when the Cardinal Engineering survey identified approximately 40 software packages. In 2012, the marine energy software landscape was captured in two tables, whereas the current marine energy software landscape required development of a software database to collect and categorize software.

16 TIDAL AND WAVE POWER↗

Simulation Process Automation for Window Attachments Rating

WINDOW (LBNL 2022) and AERCalc (LBNL 2018) software developed by Lawrence Berkely National Laboratory are needed for running the tool. The database that in installed along with WINDOW software is utilized and modified to develop database for AERCalc simulation in generic case. However, any other custom WINDOW database created by users can be utilized as well. Another requirement for use of the tool is the availability of the shading fabric in the complex glazing database (CGDB). The CGDB id of the fabric was used for database generation discussed in next section.

97 MATHEMATICS AND COMPUTING↗

omni-engineer-lbl (omni) v0.5

This is a fork of the omni-engineer software developed by Pietro Schirano. My collaborators and I are altering the software to work better with our LBNL infrastructure and requirements. The software is a coding agent wrapper around LLM model APIs, and can use any of the APIs provided by LBNL's CBorg service, or any service that uses an OpenAI endpoint(s).

Fong, Timothy [Lawrence Berkeley National Laborato↗

An Approach to Dynamic Human Reliability Analysis Using the EMRALD Dynamic Risk Assessment Tool

There is a need for research into dynamic human reliability analysis (HRA) (i.e., simulation- or computation-based HRA), as many researchers have emphasized the importance of applying dynamic approaches to probabilistic safety assessments (PSAs). This study proposes the Procedure-based Investigation Method of EMRALD Risk Assessment – Human Reliability Analysis (PRIMERA-HRA), a dynamic HRA approach based on the Event Modeling Risk Assessment Using Linked Diagram (EMRALD) software developed by Idaho National Laboratory (INL). This study suggests how this software can be used to model human actions and evaluate error probabilities. The applicability of this approach is also be investigated in light of an extended loss of AC power (ELAP) scenario. This paper then discusses the major insights derived by comparing this dynamic HRA approach against the static one.

99 GENERAL AND MISCELLANEOUS↗

CiteSoft_Py

There is a need to provide a way for dev-users (Scientists, Engineers, and other Software Developers) to get credit (citations) when they contribute to an important software package - particularly a large package that is already established. Various solutions (including cross package) solutions do exist, but a simple standard format that can work between multiple packages and multiple languages in a modular way is not widely available. CiteSoft_py is a python implementation of CiteSoft. CiteSoft is a plain text standard consisting of a format and a protocol that exports the citations for the end-users for whichever softwares they have used. CiteSoft has been designed so that software dev-users can rely upon it regardless of coding language or platform, and even for cases where multiple codes are working in a coupled manner. The CiteSoft_py implementation includes python decorators to make wrappers for facile use. The purpose is that when dev-users (scientists, engineers and professional programmers) contribute to a collaborative software project, that the appropriate citations (e.g., journal article, conference proceeding) are provided to the end-user. The end-user does not need to know how to use a command line interface, API, etc.

Savara, Aditya↗

Accelerating Hanford Site Cleanup through Operations Research Modeling - 20238

The Hanford Site cleanup effort will require the integration of dozens of unique facilities and processes, many of which will be first-of-a-kind in implementation and design. Each facility will be governed by its own set of operating logic, configured with a unique array of unit operations, and subject to a set of constraints that will affect its behavior. The collection of facilities have multiple points of interface, making the operations of any one facility potentially significant to the operations of other up- or downstream processes. It is therefore highly desirable to accurately predict these operations, as it allows for Site officials to identify and preempt bottlenecks and vulnerabilities before they unexpectedly inhibit the cleanup mission. With the quantity and complexity of the processes that will be on Site, building a pen-and-paper or even a spreadsheet-assisted model of the cleanup mission quickly becomes overwhelming in scope and inaccurate in execution. The Engineering organization for the Site's Tank Operations Contract (TOC) has therefore implemented the use of operations research (OR) modeling to simulate and predict future operations of Site facilities. These models are created using a discrete event simulation tool that allows for the development of detailed, versatile, and robust models. Not only can these models account for complex logical behaviors, but they can also simulate process details down to the level of vessel sizing, labor utilization, equipment reliability, and resource availability. To date, the TOC has developed OR models for several facilities on Site, including for single-shell tank (SST) farms, double-shell tank (DST) farms, the Effluent Treatment Facility (ETF), and the waste transfer system. These models have focused on identifying bottlenecks and operational constraints, and have been used to quantify the effects of implementing process changes. This latter point is particularly valuable, as it allows for several alternatives to be studied in a virtual setting before committing resources to making a change in the field. The decision to develop OR models has gained tremendous support from the Site's stakeholders and the U.S. Department of Energy (DOE) management, and has prompted the use of the tool to support additional internal and external initiatives. Recently, an initiative was proposed to use the models to help identify and provide quantitative backing for risks and opportunities for the TOC. This application of OR could not only help inform how the TOC manages its risks (e.g. quantities and types of spare parts), but could also help drive process improvements whose benefits might otherwise be hard to quantify. The models have also been used to drive the TOC's cloud computing, artificial intelligence (AI), and machine learning (ML) initiatives. These initiatives will not only improve the ability of the TOC to more rapidly respond to the needs of its customers, but it will also aid in the ability of the TOC to analyze and improve the processes it studies. Partnership with two external software development and consulting companies (Lanner and Ynformed) has furthered not only the application of AI and ML within the TOC, but has also spurred the development of new/improved software tools and platforms used by the companies. These partnerships have proven to be mutually beneficial and productive, and have set a precedent for the types of gains that can be made by exploring such options. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Latest Code Development Progress of JSPEC

The JLab Simulation Package on Electron Cooling (JSPEC) is an open source software developed at Jefferson Lab for electron cooling and intrabeam scattering (IBS) simulations. IBS is an important factor that leads to the growth of the beam emittance and hence the reduction of the luminosity in a high density ion collider ring. Electron cooling is an effective measure to overcome the IBS effect. Although JSPEC is initiated to fulfill the simulation needs in JLab Electron Ion Collider project, it can be used as a general design tool for other accelerators. JSPEC provides various models of the ion beam and the electron beam and it calculates the expansion rate and simulates the evolution of the ion beam under the IBS and/or electron cooling effect. In this report, we will give a brief introduction of JSPEC and then present the latest code development progress of JSPEC, including new models, algorithms, and the user interface.

Zhang, Y.↗

Application of Portable Parallelization Strategies for GPUs on track reconstruction kernels

Utilizing the computational power of GPUs is one of the key ingredients to meet the computing challenges presented to the next generation of High-Energy Physics (HEP) experiments. Unlike CPUs, developing software for GPUs often involves using architecturespecific programming languages promoted by the GPU vendors and hence limits the platform that the code can run on. Various portability solutions have been developed to achieve portable, performant software across different GPU vendors. Given the rapid evolution of these portability solutions, an early adoption of them in simple HEP testbed applications will help us understand the strengths and weaknesses of respective approaches.We apply several portability solutions, including Alpaka, Kokkos, SYCL and std::execution::par, on kernels for track propagation extracted from the mkFit project. We report on the development experience of the same application with different portability solutions, as well as their performance on GPUs, measured as the throughput of the kernels, from different manufacturers such as NVIDIA, AMD and Intel.

Kwok, Martin [Fermilab] (ORCID:0000000286936146)↗

MO-DE-BRA-02: SIMAC: A Simulation Tool for Teaching Linear Accelerator Physics

Purpose: The first goal of this work is to develop software that can simulate the physics of linear accelerators (linac). The second goal is to show that this simulation tool is effective in teaching linac physics to medical physicists and linac service engineers. Methods: Linacs were modeled using analytical expressions that can correctly describe the physical response of a linac to parameter changes in real time. These expressions were programmed with a graphical user interface in order to produce an environment similar to that of linac service mode. The software, “SIMAC”, has been used as a learning aid in a professional development course 3 times (2014 – 2016) as well as in a physics graduate program. Exercises were developed to supplement the didactic components of the courses consisting of activites designed to reinforce the concepts of beam loading; the effect of steering coil currents on beam symmetry; and the relationship between beam energy and flatness. Results: SIMAC was used to teach 35 professionals (medical physicists; regulators; service engineers; 1 week course) as well as 20 graduate students (1 month project). In the student evaluations, 85% of the students rated the effectiveness of SIMAC as very good or outstanding, and 70% rated the software as the most effective part of the courses. Exercise results were collected showing that 100% of the students were able to use the software correctly. In exercises involving gross changes to linac operating points (i.e. energy changes) the majority of students were able to correctly perform these beam adjustments. Conclusion: Software simulation(SIMAC), can be used to effectively teach linac physics. In short courses, students were able to correctly make gross parameter adjustments that typically require much longer training times using conventional training methods.

60 APPLIED LIFE SCIENCES↗

ESGF project plan for ramping down development activities and transition the project and data to a new team

This document summarizes the current software development activities carried by the ESGF team with planned delivery dates before the transition of the project to a new team. The work we started on the publishing, search and retrieval, and the backend for indexing and data management that can be deployed using Kubernetes are planned to be delivered within the next three months; however, this assumes that the current team members will continue to work on the project. The activities are listed in Table 1 by priority and in case we lose team members, development of lower priority tasks can be paused and passed to the new team with its current status. Team members can be re-assigned based on their availability and transition work needed. Table 2 below describe activities necessary to help project transition to the new team. Deadlines for these activities are before October 1 st of 2022 or the completion of a successful transition. Support during the transition period assumes that we will have 3 key ESGF members and the ESGF PI supported at the 50% level or less for the duration of the transition. The level of support is an estimate, and it depends on several factors that cannot be decided at this time. The total cost of the proposed work and support activities for fiscal year 2021 is $1,270K with $230K carry over to fiscal year 2022. The cost for the support work listed in Table 2 is the sum of the two rows “HW support” and “project support, maintenance, and transition efforts”, colored blue, in Table1 which adds up to $720K. This cost is included in the $1,270K cost in table 1.

97 MATHEMATICS AND COMPUTING↗

Development of MCNP Training Modules for Safeguards Practitioners [Abstract]

The Monte-Carlo N-Particle (MCNP) software developed at LANL is the most widely used neutron transport code in the world. It is an essential tool for a variety of applications including detector development and design, nuclear fuel burnup simulation, criticality safety, and nondestructive assay system optimization. For this reason, it is indispensable within the safeguards and materials control & accountability (MC&A) communities. Multiple MCNP training courses have been created and taught over the last several decades by the MCNP development team at LANL, however there are no existing courses that cover specialized topics considered fundamental to NDA and safeguards models. To fill this gap, the MCNP team and Safeguards Science and Technology group at LANL have co-created a set of training modules customized to meet the specialized needs of the safeguards and MC&A communities. The basic modules cover concepts such as NDA system optimization, He-specific and other capture tallies, and tools for improved theoretical understanding. An advanced module was also created to cover topics including variance reduction for active interrogation simulations, use of the LANL MCNPTools post-processor, PTRAC (particle tracking) and list-mode data simulations, and fuel burnup simulations. The training modules teach to the latest and most state-of-the-art MCNP features and tools released by the development team at LANL and are intended to be taught jointly by the developers and safeguards experts. Ultimately, we hope that creation of these modules will serve to capture and convey the safeguards modeling and MCNP expertise at LANL, and that we will be able to share the modules more broadly with the MC&A and safeguards communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.

97 MATHEMATICS AND COMPUTING↗

“Development of Interactive Chemistry in E3SM v2” Final Report (3/1/2023-2/29/2024)

We are pleased to report that the proposed milestones and tasks under this subcontract, or those modified subsequently by the Technical Representative based on project needs, have been met. In general, the accomplishments under this subcontract exceeded the originally proposed milestones and effort, and went from code development to scientific results and high-profile publications, to mission critical software development for the E3SM project.

54 ENVIRONMENTAL SCIENCES↗

Multi-Core Microcontroller Hardware In the Loop System for Electric Machine Control

Hardware in the Loop (HIL) is a simulation technique used to reduce the software development cycle and test control systems in a non-destructive environment. This work describes a cost effective HIL simulator on a dual core microcontroller in which one core acts as a controller and the other emulates the system under control. The emulator runs one step per Pulse Width Modulation (PWM) period in real time. To handle the computational burden and prioritize execution of simulation and control tasks, an interrupt-based software architecture with task prioritization has been developed. As a demonstration, the HIL has been implemented on a Texas Instruments TMS320F28379D dual core microcontroller, which emulates a Permanent Magnet Synchronous Machine (PMSM) with resolver feedback. Hardware peripherals are developed and tested concurrently with the control system, providing higher confidence in the software. By using the peripherals in the HIL development, the controller exercises either the HIL emulation or a pin compatible PMSM testbench. To quantify performance and validate the processor based emulator, the HIL results are compared to the preexisting testbench for accuracy benchmarking at no-load and under load for a range of operating points.

33 ADVANCED PROPULSION SYSTEMS↗

Overcoming Challenges to Continuous Integration in HPC

Continuous integration (CI) has become a ubiquitous practice in modern software development, with major code hosting services offering free automation on popular platforms. CI offers major benefits, as it enables detecting bugs in code prior to committing changes. While high-performance computing (HPC) research relies heavily on software, HPC machines are not considered “common” platforms. This presents several challenges that hinder the adoption of CI in HPC environments, making it difficult to maintain bug-free HPC projects, and resulting in adverse effects on the research community. Here we explore the challenges that impede HPC CI, such as hardware diversity, security, isolation, administrative policies, and non-standard authentication, environments, and job submission mechanisms. We propose several solutions that could enhance the quality of HPC software and the experience of developers. Implementing these solutions would require significant changes at HPC centers, but if these changes are made, it would ultimately enable faster and better science.

97 MATHEMATICS AND COMPUTING↗