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DOE OSTI2014

SU-E-T-435: Development and Commissioning of a Complete System for In-Vivo Dosimetry and Range Verification in Proton Therapy

Purpose: In-vivo dose and beam range verification in proton therapy could play significant roles in proton treatment validation and improvements. Invivo beam range verification, in particular, could enable new treatment techniques one of which, for example, could be the use of anterior fields for prostate treatment instead of opposed lateral fields as in current practice. We have developed and commissioned an integrated system with hardware, software and workflow protocols, to provide a complete solution, simultaneously for both in-vivo dosimetry and range verification for proton therapy. Methods: The system uses a matrix of diodes, up to 12 in total, but separable into three groups for flexibility in application. A special amplifier was developed to capture extremely small signals from very low proton beam current. The software was developed within iMagX, a general platform for image processing in radiation therapy applications. The range determination exploits the inherent relationship between the internal range modulation clock of the proton therapy system and the radiological depth at the point of measurement. The commissioning of the system, for in-vivo dosimetry and for range verification was separately conducted using anthropomorphic phantom. EBT films and TLDs were used for dose comparisons and range scan of the beam distal fall-off was used as ground truth for range verification. Results: For in-vivo dose measurement, the results were in agreement with TLD and EBT films and were within 3% from treatment planning calculations. For range verification, a precision of 0.5mm is achieved in homogeneous phantoms, and a precision of 2mm for anthropomorphic pelvic phantom, except at points with significant range mixing. Conclusion: We completed the commissioning of our system for in-vivo dosimetry and range verification in proton therapy. The results suggest that the system is ready for clinical trials on patient.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2015

WE-G-204-07: Automated Characterization of Perceptual Quality of Clinical Chest Radiographs: Improvements in Lung, Spine, and Hardware Detection

Purpose: To develop and validate more robust methods for automated lung, spine, and hardware detection in AP/PA chest images. This work is part of a continuing effort to automatically characterize the perceptual image quality of clinical radiographs. [Y. Lin et al. Med. Phys. 39, 7019–7031 (2012)] Methods: Our previous implementation of lung/spine identification was applicable to only one vendor. A more generalized routine was devised based on three primary components: lung boundary detection, fuzzy c-means (FCM) clustering, and a clinically-derived lung pixel probability map. Boundary detection was used to constrain the lung segmentations. FCM clustering produced grayscale- and neighborhood-based pixel classification probabilities which are weighted by the clinically-derived probability maps to generate a final lung segmentation. Lung centerlines were set along the left-right lung midpoints. Spine centerlines were estimated as a weighted average of body contour, lateral lung contour, and intensity-based centerline estimates. Centerline estimation was tested on 900 clinical AP/PA chest radiographs which included inpatient/outpatient, upright/bedside, men/women, and adult/pediatric images from multiple imaging systems. Our previous implementation further did not account for the presence of medical hardware (pacemakers, wires, implants, staples, stents, etc.) potentially biasing image quality analysis. A hardware detection algorithm was developed using a gradient-based thresholding method. The training and testing paradigm used a set of 48 images from which 1920 51×51 pixel{sup 2} ROIs with and 1920 ROIs without hardware were manually selected. Results: Acceptable lung centerlines were generated in 98.7% of radiographs while spine centerlines were acceptable in 99.1% of radiographs. Following threshold optimization, the hardware detection software yielded average true positive and true negative rates of 92.7% and 96.9%, respectively. Conclusion: Updated segmentation and centerline estimation methods in addition to new gradient-based hardware detection software provide improved data integrity control and error-checking for automated clinical chest image quality characterization across multiple radiography systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis and separated representations. Underpinning the numerical capabilities is a powerful petascale parallel programming environment that aims to increase both programmer productivity and code scalability. This paper describes the features and capabilities of MADNESS and briefly discusses some current applications in chemistry and several areas of physics.

00A72↗

DOE OSTI2014

ForQint

ForQint is a Fortran software library to adaptively integrate multivariable functions versus well known probability distributions (e.g. normal, lognormal, etc.) using quadrature rules. Such integration is known to be more efficient and accurate especially when the function evaluation is expensive. The library also FQint enables the creation of both full and sparse anisotropic multi-dimensional quadrature rules. These latter encompass different such as Gauss-Hermite, Gauss-Legendre, etc. The functions Maher Salloum, Bert Debusschere, Kenny Chowdhary and subroutines rely on the C++ Stokhos package of Trilinos (trilinos.sandia.gov) where the appropriate classes were wrapped into Fortran.

Chowdhary, Kamalijit↗

DOE OSTI2021

EMOS (Energy Management Optimization System) [SWR-21-46]

EMOS software performs a real-time hierarchal optimal control for energy systems like multi-port electric vehicles charging site with distributed energy resources (DERs) and energy storage systems (ESSs). It gathers information in real-time from electric vehicles, power grid, and DERs, solves a multi-objective energy management optimization problem, and output setpoint for chargers, ESS converters, DERs converters, and grid converters. The software incorporates a novel integration of two control tasks: a) An Energy Management Optimization (EMO), which is the brain of EMOS controller that gathers information in real-time from EVs [e.g., battery size, state-of-charge (SOC), desired SOC, and charge acceptance curve], grid (e.g., electricity price, allowed feeder capacity, ramp rate limit, and reactive power), and DERs (e.g., prediction for solar generation for PV systems). It solves a control optimization problem in real-time to find optimal setpoint for ESSs power dispatch, EVs charging rate, and grid inverters. The objectives are to (1) minimize the charging cost considering grid energy, demand charges, and battery energy, (2) minimize charging time to meet fast charging criterion, (3) keep high energy level on ESSs at the end of an operating period, while satisfying constraints related to grid, EVs, and power converters. b) Real-Time Energy Management System (RT-EMS) is a rule-based algorithm that has faster response than EMO. It receives optimal setpoint from EMO and actual measurements from the system and modify the setpoint to compensate for any fast disturbance in the system, until a new optimum solution is received. Fast disturbances may include vehicle connect/disconnect, unpredicted variation in DERs profiles, variation in grid voltage, errors in PV generation prediction, and others. In addition, RT-EMS regulates voltage at point of common coupling (PCC) by managing reactive power of grid converters.

Mohamed, Ahmed↗

DOE OSTI2023

Productivity frameworks for HPC

Productivity Frameworks for HPC will include container recipes, build recipes, continuous integration scripts, and other software aimed at testing the portability of containerized HPC software across platforms and interconnects. In particular, it tests the utility of bind-mounting at the MPI layer (rather than the underlying fabric layer) to leverage a standardized protocol and avoid various technical debt and vendor lock-in. Since MPIs are often ABI-incompatible, trampolines such as the open-source Wi4MPI will be tested when such cases arise.

Hanford, Nathan↗

DOE OSTI2012

Long Island Smart Metering Pilot Project

The Long Island Power Authority (LIPA) Smart Meter Pilots provided invaluable information and experience for future deployments of Advanced Metering Infrastructure (AMI), including the deployment planned as part of LIPA's Smart Grid Demonstration Project (DE-OE0000220). LIPA will incorporate lessons learned from this pilot in future deployments, including lessons relating to equipment performance specifications and testing, as well as equipment deployment and tracking issues. LIPA ultimately deployed three AMI technologies instead of the two that were originally contemplated. This enabled LIPA to evaluate multiple systems in field conditions with a relatively small number of meter installations. LIPA experienced a number of equipment and software issues that it did not anticipate, including issues relating to equipment integration, ability to upgrade firmware and software over the air (as opposed to physically interacting with every meter), and logistical challenges associated with tracking inventory and upgrade status of deployed meters. In addition to evaluating the technology, LIPA also piloted new Time-of-Use (TOU) rates to assess customer acceptance of time-differentiated pricing and to evaluate whether customers would respond by adjusting their activities from peak to non-peak periods. LIPA developed a marketing program to educate customers who received AMI in the pilot areas and to seek voluntary participation in TOU pricing. LIPA also guaranteed participating customers that, for their initial year on the rates, their electricity costs under the TOU rate would not exceed the amount they would have paid under the flat rates they would otherwise enjoy. 62 residential customers chose to participate in the TOU rates, and every one of them saved money during the first year. 61 of them also elected to stay on the TOU rate without the cost guarantee at the end of that year. The customer who chose not to continue on the rate was also the one who achieved the greatest savings. However, after the first year, the customer in question installed equipment that would have made TOU rates a more costly option than the residential flat rate. During the second year, all but one customer saved money. That customer increased usage during peak hours, and as a result saw an increase in annual costs (as compared to the flat rate) of $\$$24.17. The results were less clear for commercial customers, which LIPA attributes to rate design issues that it will take into account for future deployments. LIPA views this pilot as a complete success. Not only is LIPA better prepared for a larger deployment of AMI, but it is confident that residential customers will accept AMI and TOU rates and shift their energy consumption from peak to non-peak periods in response to pricing. On a larger scale, this will benefit LIPA and all of its customers by potentially lowering peak demand when energy costs are highest.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2012

Summary Report of the Consultants Meeting on Further Development of EXFOR

The Meeting was convened to assess needs and ways for improvement and development of the EXFOR formats to meet future requirements. Participants reported the difficulties of coding complex nuclear reaction and supplemental experimental information in the present EXFOR exchange format, shared their experiences from work with other databases and formats (ENDF/GND, NRDF, ROOT, XSAMS). The general consensus was achieved on the necessity to explore further extensions of the exchange format to facilitate the coding of experimental results, continue development of EXFOR/XML output for easier access and intercommunication with other databases, further development of editors and other software for compilers, establish integrated EXFOR documentation and knowledge database to aid compilers and general users.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

High Performance Computing Operations Review Report

The High Performance Computing Operations Review (HPCOR) meeting—requested by the ASC and ASCR program headquarters at DOE—was held November 5 and 6, 2013, at the Marriott Hotel in San Francisco, CA. The purpose of the review was to discuss the processes and practices for HPC integration and its related software and facilities. Experiences and lessons learned from the most recent systems deployed were covered in order to benefit the deployment of new systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

GeoT User's Guide: A Computer Program for Multicomponent Geothermometry and Geochemical Speciation, Version 1.4

GeoT (Spycher et al., 2011) was developed by automating the multicomponent chemical geothermometry method of Reed and Spycher (1984). As needed, this program can be integrated with parameter estimation software. Without optimization, GeoT is useful for fast geothermometry computations with fluid compositions from single locations, and for independently processing fluids from multiple locations in one single program run.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Quantum Testbeds Stakeholder Workshop (QTSW) Report meeting purpose and agenda.

Quantum computing (QC) is a promising early-stage technology with the potential to provide scientific computing capabilities far beyond what is possible with even an Exascale computer in specific problems of relevance to the Office of Science. These include (but are not limited to) materials modeling, molecular dynamics, and quantum chromodynamics. However, commercial QC systems are not yet available and the technical maturity of current QC hardware, software, algorithms, and systems integration is woefully incomplete. Thus, there is a significant opportunity for DOE to define the technology building blocks, and solve the system integration issues to enable a revolutionary tool. Once realized, QC will have world changing impact on economic competitiveness, the scientific enterprise, and citizen well-being. Prior to this workshop, DOE / Office of Advanced Scientific Computing Research (ASCR) hosted a workshop in 2015 to explore QC scientific applications. The goal of that workshop was to assess the viability of QC technologies to meet the computational requirements in support of DOE’s science and energy mission and to identify the potential impact of these technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Milestone Completion Report WBS 1.3.5.05 ECP/VTK-m FY17Q3 [MS-17/02] Faceted Surface Normals STDA05-3.

The FY17Q3 milestone of the ECP/VTK-m project includes the completion of a VTK-m filter that computes normal vectors for surfaces. Normal vectors are those that point perpendicular to the surface and are an important direction when rendering the surface. The implementation includes the parallel algorithm itself, a filter module to simplify integrating it into other software, and documentation in the VTK-m Users’ Guide. With the completion of this milestone, we are able to necessary information to rendering systems to provide appropriate shading of surfaces. This milestone also feeds into subsequent milestones that progressively improve the approximation of surface direction.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Operationalizing Synchrophasors for Enhanced Grid Reliability and Asset Utilization

The report discusses the development of production-grade synchrophasor software applications. The objective is to improve system reliability and asset utilization for offline as well as real-time considerations, as per the Department of Energy (DOE) guidelines specified by Funding Opportunity Announcement (FOA) DE-FOA-0001492. On the one hand, we have developed grid management applications on how to transform synchrophasor-based monitoring into operator guidance, and commercial grade tools addressing industry needs such as NERC Reliability Standards (MOD 26, MOD 27 and MOD 33). On the other hand, with the wide industrial adoption in mind, the developed applications have been fully discussed with utility partners and installed in the utility partners site including 6 field tests. The Model Validation and Calibration software module has been integrated into GE’s PhasorAnalyticsTM. The first commercial contract has been signed even before the close date of this project. The Angle-based Grid Management (AGM), Fast Voltage Security Assessment (FastVSA), Enhanced Islanding Monitoring(EIM) and Enhanced Disturbance Management (EDM) have been integrated into GE’s Grid Stability Assessment line of applications in e-terra Suite of EMS product.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Third-party transfers in WLCG using HTTP [Slides]

We currently have an opportunity and a need to migrate the community’s data movement protocols given where GridFTP is in its lifecycle. For several years, there’s been ongoing work to develop HTTP to meet our needs. Our small HEP community can leverage the global effort to make HTTPS performant, interoperable, and ubiquitous. This builds on a common interpretation of the WebDAV standards, evolving into HTTP-TPC. We have used the last 12 months to greatly mature the implementations and integration with the storage software used in HEP. All major storage implementations have demonstrated a HTTP-TPC implementation. Except EOS, all have a production version of the protocol.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Cosmic Frontier Project at SMU

The SMU group led by Professor Robert Kehoe continued to work to constrain dark energy measurements of the Dark Energy Spectroscopic Instrument (DESI). These constraints are obtained by measuring the expected peak in characteristic distance scale between galaxies, the ‘BAO peak’, as a function of redshift for four different types of galaxy. DESI will cover the redshift range to z<3.5 with approximately 40 million galaxy spectra. SMU’s primary emphasis during the funding period was on the early DESI data, including the development of software that would allow the measurement of the impact of incomplete targeting of galaxies in the survey. We provided software to calculate the weights that are critical to permit us to correctly compare data to the theoretical calculations of dark matter halos. SMU also began development of software that can be integrated into the analysis pipeline that uses alternate targeting to generate these weights. Baryonic physics has a critical impact on galaxy development and placement within dark matter halos. SMU also increased its efforts in the area of modeling this galaxy-halo connection in two areas. The primary emphasis was to work on a sub-halo abundance matching scheme using dark matter simulation with very fine mass resolution (‘Uchuu’). Our effort here is to produce models for use by DESI that more correctly account for the subhalo structure of dark matter distribution, and its manifestation in satellite galaxies. Our initial effort had been for emission line galaxies. In the funding period, we were able to produce first halo-occupation distribution models. This work is slated to contribute to DESI Key Project papers. We also furthered our ongoing effort to study galaxy placement in halos using semi-analytic methods. Kehoe’s group also continued to maintain its strong role in DESI Operations, with SMU postdoc serving as a Lead Observing Scientist.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Development of a Frequency Map for the WiFEL SRF Gun

SRF cavity design requires the integration of several different software and analytic tools to produce a cavity which, after production and cool down to liquid helium temperatures, has the correct resonant frequency. We describe a ?map? which starts with a cold cavity at the correct frequency and moves back through the series of production steps producing an expected resonant frequency at each step. For example, contributions to cavity deformation from vacuum and tuner loading are modeled in ANSYS and a piecewise linear fit is produced which is re-inserted into the SUPERFISH1 model to determine the new resonance point. We describe the steps and calculations used to develop the frequency map for the Wisconsin SRF electron gun and the specific initial cavity geometry. 1. J. H. Billen and L. M. Young, "POISSON/SUPERFISH on PC Compatibles," Proceedings of the 1993 Particle Accelerator Conference, Vol. 2 of 5, 790-792 (1993).

Legg, R.↗

DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Multi-package development at Fermilab with Spack

The Spack package manager has been widely adopted in the supercomputing community as a means of providing consistently built on-demand software for the platform of interest. Members of the high-energy and nuclear physics (HENP) community, in turn, have recognized Spack’s strengths, used it for their own projects, and even become active Spack developers to better support HENP needs. Code development in a Spack context, however, can be challenging as the provision of external software via Spack must integrate with the developed packages’ build systems. Spack’s own development features can be used for this task, but they tend to be inefficient and cumbersome. We present a solution pursued at Fermilab called MPD (multi-package development). MPD aims to facilitate the development of multiple Spack-based packages in concert without the overhead of Spack’s own development facilities. In addition, MPD allows physicists to create multiple development projects with an interface that insulates users from the many commands required to use Spack well.

Knoepfel, Kyle James [Fermilab]↗