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QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.
We show that complementary state-specific reconstruction of logical (bulk) operators is equivalent to the existence of a quantum minimal surface prescription for physical (boundary) entropies. This significantly generalizes both sides of an equivalence previously shown by Harlow[1]; in particular, we do not require the entanglement wedge to be the same for all states in the code space. In developing this theorem, we construct an emergent bulk geometry for general quantum codes, defining ``areas'' associated to arbitrary logical subsystems, and argue that this definition is ``functionally unique.'' We also formalize a definition of bulk reconstruction that we call ``state-specific product unitary’’ reconstruction. This definition captures the quantum error correction (QEC) properties present in holographic codes and has potential independent interest as a very broad generalization of QEC; it includes most traditional versions of QEC as special cases. Our results extend to approximate codes, and even to the ``non-isometric codes'' that seem to describe the interior of a black hole at late times.
This document should serve as a reference for validation testing of nuclear data files included in the second preliminary release of ENDF/B-VIII.1 and the newly evaluated 239 Pu nuclear data file to be included in the third preliminary release of ENDF/B-VIII.1. Experiment names listed in this report are based on International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook designations. Additional information on ICSBEP handbook designations can be found at https://www.oecd-nea.org/jcms/pl_20291/icsbep-handbook. The validation metrics used in this report include the effective neutron multiplication factor, k eff , and tritium production. All validation metrics were calculated using the radiation transport code Monte Carlo N-Particle (MCNP).
The US Nuclear Regulatory Commission relies on the lattice physics analysis capabilities of the SCALE code system to perform confirmatory licensing analyses. Either SCALE lattice physics code—TRITON/NEWT or Polaris—can be used to generate cross section data used by the PARCS nodal core simulator for full-core neutronics calculations. This report presents an assessment of the accuracy of SCALE lattice physics codes for preparation of lattice physics data that are used to support simulator codes such as the NRC’s PARCS, for UO 2 -mixed oxide (MOX)/Zr fueled light water reactor (LWR) analyses. Due to the nature of lattice physics calculations, critical reactor experiment benchmarks cannot be modeled in explicit detail in a lattice physics code. However, this limitation does not mean that these measurement data are not usable for lattice physics studies. Therefore, either geometry approximations or axial buckling must be implemented to determine the critical water height. These modeling limitations have led to development of a three-phase assessment strategy. In the first phase, selected critical experiment benchmarks are modeled using the SCALE 3D continuous-energy (CE) Monte Carlo (MC) code KENO, which is the most rigorous neutron transport method available in SCALE, with no approximations in the spatial, angle, or energy treatments. Biases and statistical uncertainties in quantities of interest such as k eff and pin power distributions are determined by comparing CE KENO results to experimental data. This first phase in the accuracy assessment is to demonstrate and establish the use of CE KENO as a reference solution for the second phase. In the second phase, 14 numerical test suites are used to compare SCALE lattice physics calculations with CE KENO as a reference solution. In the third phase, SCALE lattice physics depletion calculations are performed, and the spent fuel isotopic results are compared with available radiochemical assay measurements. Isotopic measurement comparisons provide quantitative assessment of isotopic density distribution predictions with the depletion models in SCALE lattice physics codes. This report documents results for all test suites. The assessment was performed using standard production techniques unless otherwise noted. Both TRITON/NEWT and Polaris exhibited acceptable accuracy for most test cases. For the few test cases in which acceptable accuracy criteria were not met, further code and data development are planned. The computer codes used in this assessment are as follows: SCALE 6.2 rev19189 (pre-release of 6.2.1) was used for CE KENO, TRITON/NEWT and Polaris (PWR only) calculations; SCALE 6.2.2 was used for Polaris calculations to address several updates in support of support boiling water reactor (BWR) lattice geometries. For this work, there is no difference between SCALE 6.2.1 and SCALE 6.2.2 beyond the inclusion of the Polaris BWR analysis capability; The ENDF/B-VII.1 continuous energy and 252 group libraries deployed in SCALE 6.2 were generated with AMPX 6.2 that is distributed with SCALE.
The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.
A structural uncertainty assessment is provided for a set of wall-resolved large-eddy simulations (WRLES) using a turbulent channel flow (𝑅𝑒 𝜏 395) and a periodic hill in the turbulent regime (𝑅𝑒 𝑏 2800) validation suite. The standard one-equation subgrid scale turbulent kinetic energy model (𝑘 𝑠𝑔𝑠 ) using both a static and dynamic coefficient approach along with Wall Adapting Local Eddy Viscosity (WALE) are exercised. The 𝑘 𝑠𝑔𝑠 model activated in this study also allows for a correction that supports theoretical turbulent viscosity and total kinetic energy scaling (cubit and quadratic, respectively) in the near-wall regime. Channel and hill results showcase very good agreement between prediction and simulation for the WALE and the dynamic coefficient 𝑘 𝑠𝑔𝑠 model. The study also demonstrates that near-wall damping improves predictivity for the static coefficient 𝑘 𝑠𝑔𝑠 model, while proving an unnecessary additional contribution for the dynamic coefficient 𝑘 𝑠𝑔𝑠 model as near-wall scaling is naturally captured. Overall conclusions are that this suite of WRLES models are well suited for production usage in the Sierra-based low-Mach codes.
We report the biochemical, structural, and functional characterization of the protein coded by gene PA4880 in the P. aeruginosa PAO1 genome. The PA4880 gene had been annotated as coding a probable bacterioferritin. Our structural work shows that the product of gene PA4880 is a protein that adopts the Dps subunit fold, which oligomerizes into a 12-mer quaternary structure. Unlike Dps, however, the ferroxidase di-iron centers and iron coordinating ligands are buried within each subunit, in a manner identical to that observed in the ferroxidase center of P. aeruginosa bacterioferritin. Since these structural characteristics correspond to Dps-like proteins, we term the protein as P. aeruginosa Dps-like, or Pa DpsL. The ferroxidase centers in Pa DpsL catalyze the oxidation of Fe 2+ utilizing O 2 or H 2 O 2 as oxidant, and the resultant Fe 3+ is compartmentalized in the interior cavity. Interestingly, incubating Pa DpsL with plasmid DNA results in efficient nicking of the DNA and at higher concentrations of Pa DpsL the DNA is linearized and eventually degraded. The nickase and endonuclease activities suggest that Pa DpsL, in addition to participating in the defense of P. aeruginosa cells against iron-induced toxicity, may also participate in the innate immune mechanisms consisting of restriction endonucleases and cognate methyl transferases.
The feasibility of mapping Level 2 forest cover types for a county-sized area on Maryland's Eastern Shore was demonstrated. A Level 1 land use/land cover classification was carried out for all of Worcester County as well. A June 1978 LANDSAT scene was utilized in a classification which employed two software packages on different computers (IDIMS on an HP 3000 and ASTEP-II on a Univac 1108). A twelve category classification scheme was devised for the study area. Resulting products include black and white line printer maps, final color coded classification maps, digitally enhanced color imagery and tabulated acreage statistics for all land use and land cover types.
The project was initiated to research Object Oriented Programming Systems (OOPS) and frame representation systems, their significance and applicability, and their implementation in or relationship to Ada. Object orientated is currently a very popular conceptual adjective. Object oriented programming, in particular, is promoted as a particularly productive approach to programming; an approach which maximizes opportunities for code reuse and lends itself to the definition of convenient and well-developed units. Such units are thus expected to be usable in a variety of situations, beyond the typical highly specific unit development of other approaches. Frame represenation systems share a common heritage and similar conceptual foundations. Together they represent a quickly emerging alternative approach to programming. The approach is to first define the terms, starting with relevant concepts and using these to put bounds on what is meant by OOPS and Frames. From this the possibilities were pursued to merge OOPS with Ada which will further elucidate the significant characteristics which make up this programming approach. Finally, some of the merits and demerits of OOPS were briefly considered as a way of addressing the applicability of OOPS to various programming tasks.
With computational fluid dynamics (CFD) becoming a productive research and design tool, the requirement to validate CFD codes has grown significantly. NASA had emphasized CFD validation activities since 1986 when a separate work element was formed to fund experimental activities related to validation. NASA's CFD and CFD validation programs are closely coordinated to ensure that experimental data bases are available as soon as possible for validating codes. In response to industry and academic requirements, four levels of experimental research have been defined as part of CFD validation with NASA's Aeronautics Advisory Committee (AAC) support although only the fourth level actually has the detailed information necessary for validating codes. Critical flow physics especially turbulence modeling are key to improved CFD codes. NASA has focused additional resources on transition and turbulence physics to meet these requirements. With improved turbulence models, CFD codes will be more accurate, robust, and efficient. However, with the level of detailed information available from CFD codes, highly accurate and detailed experiments are required to capture the critical information for validating codes. Advanced instrumentation especially non-intrusive instrumentation is required to acquire this information in validation experiments. The CFD validation program is being coordinated and managed to address these critical activities. A list of experiments which are currently being supported at least partially are included.
NASA established the Small Explorer (SMEX) program in 1988 to provide frequent opportunities for highly focused and relatively inexpensive space science missions that can be launched into low earth orbit by small expendable vehicles. The development schedule for each SMEX spacecraft was three years from start to launch. The SMEX program has produced five satellites; Solar Anomalous and Magnetospheric Particle Explorer (SAMPEX), Fast Auroral Snapshot Explorer (FAST), Submillimeter Wave Astronomy Satellite (SWAS), Transition Region and Coronal Explorer (TRACE) and Wide-Field Infrared Explorer (WIRE). SAMPEX and FAST are on-orbit, TRACE is scheduled to be launched in April of 1998, WIRE is scheduled to be launched in September of 1998, and SWAS is scheduled to be launched in January of 1999. In each of these missions, the Attitude Control System (ACS) software was written using a modular procedural design. Current program goals require complete spacecraft development within 18 months. This requirement has increased pressure to write reusable flight software. Object-Oriented Design (OOD) offers the constructs for developing an application that only needs modification for mission unique requirements. This paper describes the OOD that was used to develop the SMEX-Lite ACS software. The SMEX-Lite ACS is three-axis controlled, momentum stabilized, and is capable of performing sub-arc-minute pointing. The paper first describes the high level requirements which governed the architecture of the SMEX-Lite ACS software. Next, the context in which the software resides is explained. The paper describes the benefits of encapsulation, inheritance and polymorphism with respect to the implementation of an ACS software system. This paper will discuss the design of several software components that comprise the ACS software. Specifically, Object-Oriented designs are presented for sensor data processing, attitude control, attitude determination and failure detection. The paper addresses the benefits of the OOD versus a conventional procedural design. The final discussion in this paper will address the establishment of the ACS Foundation Class (AFC) Library. The AFC is a large software repository, requiring a minimal amount of code modifications to produce ACS software for future projects, saving production time and costs.
This document describes data products related to the reported planetary parameters and uncertainties for the Kepler Objects of Interest (KOIs) based on a Markov-Chain-Monte-Carlo (MCMC) analysis. Reported parameters, uncertainties and data products can be found at the NASA Exoplanet Archive . The codes used for this data analysis are available on the Github website (Rowe 2016). The relevant paper for details of the calculations is Rowe et al. (2015). The main differences between the model fits discussed here and those in the DR24 catalogue are that the DR25 light curves were used in the analysis, our processing of the MAST light curves took into account different data flags, the number of chains calculated was doubled to 200 000, and the parameters which are reported are based on a damped least-squares fit, instead of the median value from the Markov chain or the chain with the lowest 2 as reported in the past.
This report is a Final Airworthiness Validation Plan (AVP) and describes how an aircraft like X-57 does (and does not) meet current airworthiness standards. The objective of this report is to create an example certification basis, associated means of compliance (MoC), and method of compliance for a distributed electric propulsion airplane under 14 Code of Federal Regulations (CFR) Part 21, “Certification Procedures for Products and Articles,” and its associated relevant sections of 14 CFR for “Airworthiness Standards” of Part 23, “Normal Category Airplanes,” Part 33 “Aircraft Engines,” and Part 35 “Propellers.” The approach to meet the objective is to use NASA’s X-57 Modification (Mod) IV flight demonstrator as an example and categorize its applicability to the regulations and standards according to the following three conditions: 1. Identify, where applicable, that the MoC and methods of compliance can be associated with existing Standard Specifications and Standard Practices of (ASTM) Committee F39 on Aircraft Systems and ASTM Committee F44 on General Aviation Aircraft; 2. If relevant ASTM standards do not exist, identify means and-or methods of compliance from appropriate Federal Aviation Administration (FAA) Advisory Circulars and other sources to use for the X-57 Mod IV vehicle; or 3. If no relevant certification rule, MoC, or method of compliance exists, highlight this omission and provide recommendations.
In computing the response of an ablating thermal protection system during atmospheric entry, the aerothermal environment and material response are generally computed separately with a blowing correction term in the material response model to account for the blowing of char and pyrolysis gases. In this work, we apply a coupled approach in which pyrolysis blowing gases, computed in the PATO material response code, are used with a blowing boundary condition in the DPLR hypersonic CFD code. This leads to an iterative method in which blowing products from PATO are input into DPLR to update surface heating estimates. The full iterative method, with the addition of radiative heating estimates using the NEQAIR radiation solver, is shown in Fig. 1. The method is demonstrated on a sphere case with the environment and material properties based on the Mars Science Laboratory entry. Future work includes utilizing this method in computing full 3D material response during the Mars 2020 entry.
We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum MonteCarlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion ofcontinuous integration (CI) targeting CPU, using GitHub Actions runners, and graphics processing units (GPU) in pre-exascalesystems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Dockercontainers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.
QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.
QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.
QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.