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DOE OSTI2012

National Residential Efficiency Measures Database Aimed at Reducing Risk for Residential Retrofit Industry [Fact Sheet]

This technical highlight describes NREL research to develop a publicly available database of energy retrofit measures containing performance characteristics and cost estimates for nearly 3,000 measures. Researchers at the U.S. Department of Energy (DOE) National Renewable Energy Laboratory (NREL) have developed the National Residential Efficiency Measures Database, a public database that characterizes the performance and costs of common residential energy efficiency measures. The data are available for use in software programs that evaluate cost-effective retrofit measures to improve the energy efficiency of residential buildings. The database provides a single, consistent source of current data for DOE and private-sector energy audit and simulation software tools and the retrofit industry. The database will reduce risk for residential retrofit industry stakeholders by providing a central, publicly vetted source of up-to-date information.

14 SOLAR ENERGY↗

DOE OSTI2011

Uncertainty Analysis for RELAP5-3D

In its current state, RELAP5-3D is a 'best-estimate' code; it is one of our most reliable programs for modeling what occurs within reactor systems in transients from given initial conditions. This code, however, remains an estimator. A statistical analysis has been performed that begins to lay the foundation for a full uncertainty analysis. By varying the inputs over assumed probability density functions, the output parameters were shown to vary. Using such statistical tools as means, variances, and tolerance intervals, a picture of how uncertain the results are based on the uncertainty of the inputs has been obtained.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Proposed Generalized Header File for TSLs [Slides]

This presentation discusses several recent issues have been raised over the past few years regarding inconsistent definitions for the number of scattering atoms between incoherent elastic and inelastic (MT2 and MT4 files, respectively) in the same MF7 file and isotopic distribution of primary scattering atom. It also discusses how processing codes handle these potential issues in different ways. Additionally, it discusses how the preferred solution would be automation in order to reduce possibility of user error and a proposed solution in the form of a MF7/MT1 file is examined with preliminary examples. The presentation concludes with a question-and-answer discussion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

National Residential Efficiency Measures Database Aimed at Reducing Risk for Residential Retrofit Industry (Fact Sheet)

14 SOLAR ENERGY↗

DOE OSTI2017

Validation and Bias Quantification of Criticality Safety Codes for SRNS Operations

The validation and bias quantification methods employed by the Criticality Safety Engineering group at Savannah River Nuclear Solutions are discussed. Both SCALE and MCNP are validated against benchmark experiments, where these benchmark models have been divided into subgroups representative of the types of fissile material operations at SRNS. A quantification of the bias is made for each subgroup for each code and the three methods employed for quantification are discussed. The bias information is employed directly in the establishment of the Upper Safety Limit (USL) value of the neutron multiplication factor when using standardized documented SRNS methods. A simple example of validation and bias quantification is given and the procedure for setting the USL using the derived bias information is also presented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Software Quality Assurance, Software Requirements and Gap Analysis for the MOOSE-Based Open-Source Multiphysics Code Cardinal

Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on maintaining and enhancing Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2011

The ACTS Center for Software Sustainability

This report covers the activities carried out by the project The ACTS Center for Software Sustainability, whose proposal was submitted to ASCR in 2007. These activities have their roots in the project Advanced Computational Testing Software (ACTS) Toolkit, which was part of the DOE2000 Program. Driven by the state of the software, the technology and the nature of the tools in the Toolkit, the project was reformulated in a project that better represented the goals and activities within ACTS, An Expanded Framework for the Advanced CompuTational Software (ACTS) Collection. At the heart of this project was the consolidation of lessons learned and demands from the computational science community that guided us to the creation of the now well-known DOE ACTS Collection. The goal of the project was to increase the pay-off of DOE ASCR investment in the development of the general purpose tools in the DOE ACTS Collection, reduce the duplication of efforts, and minimize the development time of high-end computer applications while maximizing the life of the codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Porting Ordinary Applications to Blue Gene/Q Supercomputers

Efficiently porting ordinary applications to Blue Gene/Q supercomputers is a significant challenge. Codes are often originally developed without considering advanced architectures and related tool chains. Science needs frequently lead users to want to run large numbers of relatively small jobs (often called many-task computing, an ensemble, or a workflow), which can conflict with supercomputer configurations. In this paper, we discuss techniques developed to execute ordinary applications over leadership class supercomputers. We use the high-performance Swift parallel scripting framework and build two workflow execution techniques-sub-jobs and main-wrap. The sub-jobs technique, built on top of the IBM Blue Gene/Q resource manager Cobalt's sub-block jobs, lets users submit multiple, independent, repeated smaller jobs within a single larger resource block. The main-wrap technique is a scheme that enables C/C++ programs to be defined as functions that are wrapped by a high-performance Swift wrapper and that are invoked as a Swift script. We discuss the needs, benefits, technicalities, and current limitations of these techniques. We further discuss the real-world science enabled by these techniques and the results obtained.

Maheshwari, Ketan C.↗

DOE OSTI2012

Automatic Offloading C++ Expression Templates to CUDA Enabled GPUs

In the last few years, many scientific applications have been developed for powerful graphics processing units (GPUs) and have achieved remarkable speedups. This success can be partially attributed to high performance host callable GPU library routines that are offloaded to GPUs at runtime. These library routines are based on C/C++-like programming toolkits such as CUDA from NVIDIA and have the same calling signatures as their CPU counterparts. Recently, with the sufficient support of C++ templates from CUDA, the emergence of template libraries have enabled further advancement in code reusability and rapid software development for GPUs. However, Expression Templates (ET), which have been very popular for implementing data parallel scientific software for host CPUs because of their intuitive and mathematics-like syntax, have been underutilized by GPU development libraries. The lack of ET usage is caused by the difficulty of offloading expression templates from hosts to GPUs due to the inability to pass instantiated expressions to GPU kernels as well as the absence of the exact form of the expressions for the templates at the time of coding. This paper presents a general approach that enables automatic offloading of C++ expression templates to CUDA enabled GPUs by using the C++ metaprogramming technique and Just-In-Time (JIT) compilation methodology to generate and compile CUDA kernels for corresponding expression templates followed by executing the kernels with appropriate arguments. This approach allows developers to port applications to run on GPUs with virtually no code modifications. More specifically, this paper uses a large ET based data parallel physics library called QDP++ as an example to illustrate many aspects of the approach to offload expression templates automatically and to demonstrate very good speedups for typical QDP++ applications running on GPUs against running on CPUs using this method of offloading. In addition, this approach of automatic offlo- ding expression templates could be applied to other many-core accelerators that provide C++ programming toolkits with the support of C++ template.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Using the Beopt Automated Residential Simulation Test Suite to Enable Comparative Analysis Between Energy Simulation Engines (Preprint)

Verification and validation are crucial software quality control procedures to follow when developing and implementing models. This is particularly important because a variety of stakeholders rely on accurate predictions from building simulation programs. This study uses the BEopt Automated Residential Simulation Test Suite (BARTS) to facilitate comparison of two energy simulation engines across various building components and includes building models that isolate the impacts of specific components on annual energy consumption. As a case study, BARTS has been used to identify important discrepancies between the engines for several components of the building models. These discrepancies are caused by differences in the algorithms used by the engines or coding errors.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Dynamic Monte Carlo Transient Analysis with Thermal-Hydraulic Feedback by McCARD/CUPID

The reactor core transient analysis requires neutronics calculations with the thermal-hydraulic (TH) feedback. Recently the dynamic Monte Carlo (DMC) neutron transport algorithm controlling delayed neutron precursors was developed and successfully applied for core transient problems with help of a sub-channel code. In the Seoul National University Monte Carlo (MC) code, McCARD, a DMC scheme for the core transient analysis has been implemented by coupling with a computational fluid dynamics code, CUPID using the TCP/IP socket communication. In the McCARD/CUPID transient calculations, temperature-dependent cross sections are produced by a built-in on-the-fly Doppler broadening (OTF DB) module. This paper presents McCARD/CUPID transient analysis results for a triangular unit cell problem in the IAEA coordinated research project (CRP) benchmark on the high temperature gas cooled reactor (HTGR) uncertainty analysis. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2011

Introduction to benchmark dose methods and U.S. EPA's benchmark dose software (BMDS) version 2.1.1

Traditionally, the No-Observed-Adverse-Effect-Level (NOAEL) approach has been used to determine the point of departure (POD) from animal toxicology data for use in human health risk assessments. However, this approach is subject to substantial limitations that have been well defined, such as strict dependence on the dose selection, dose spacing, and sample size of the study from which the critical effect has been identified. Also, the NOAEL approach fails to take into consideration the shape of the dose-response curve and other related information. The benchmark dose (BMD) method, originally proposed as an alternative to the NOAEL methodology in the 1980s, addresses many of the limitations of the NOAEL method. It is less dependent on dose selection and spacing, and it takes into account the shape of the dose-response curve. In addition, the estimation of a BMD 95% lower bound confidence limit (BMDL) results in a POD that appropriately accounts for study quality (i.e., sample size). With the recent advent of user-friendly BMD software programs, including the U.S. Environmental Protection Agency's (U.S. EPA) Benchmark Dose Software (BMDS), BMD has become the method of choice for many health organizations world-wide. This paper discusses the BMD methods and corresponding software (i.e., BMDS version 2.1.1) that have been developed by the U.S. EPA, and includes a comparison with recently released European Food Safety Authority (EFSA) BMD guidance.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Integration Plan for NEAMS Structural Materials and Chemistry MSR Modeling

As part of its broad objective to support advanced reactor development, the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has a strong interest in developing simulation capabilities to address chemistry and corrosion issues for molten salt reactors (MSRs). To that end, the Structural Materials & Chemistry (SMC) technical area within the NEAMS program is developing a set of codes and databases to describe the behavior of molten salts and their interactions with structural materials. This document reviews the current activities with respect to MSR-relevant codes and is an effort to improve their integration in simulating MSR systems. Interoperability between the codes being developed is critical for the success of the NEAMS-developed MSR simulation capability. This is greatly facilitated by having codes based on the MOOSE framework when possible, and by developing interfaces to MOOSE-based tools for those tools that are not based on that framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

EBR-II Static Neutronic Calculations by PHISICS / MCNP6 codes

The International Atomic Energy Agency (IAEA) launched a Coordinated Research Project (CRP) on the Shutdown Heat Removal Tests (SHRT) performed in the 80's at the Experimental fast Breeder Reactor EBR-II, USA. The scope of the CRP is to improve and validate the simulation tools for the study and the design of the liquid metal cooled fast reactors. Moreover, training of the next generation of fast reactor analysts is being also considered the other scope of the CRP. In this framework, a static neutronic model was developed, using state-of-the art neutron transport codes like SCALE/PHISICS (deterministic solution) and MCNP6 (stochastic solution). Preliminary criticality calculations have been performed using both models (deterministic and stochastic). Results show the good agreement between different models. It should also be noted that deterministic solution could still be further improved by implementing super-homogenization factors and by increasing the transport calculation order.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2012

LWR codes capability to address SFR BDBA scenarios: Modeling of the ABCOVE tests

The sound background built-up in LWR source term analysis in case of a severe accident, make it worth to check the capability of LWR safety analysis codes to model accident SFR scenarios, at least in some areas. This paper gives a snapshot of such predictability in the area of aerosol behavior in containment. To do so, the AB-5 test of the ABCOVE program has been modeled with 3 LWR codes: ASTEC, ECART and MELCOR. Through the search of a best estimate scenario and its comparison to data, it is concluded that even in the specific case of in-containment aerosol behavior, some enhancements would be needed in the LWR codes and/or their application, particularly with respect to consideration of particle shape. Nonetheless, much of the modeling presently embodied in LWR codes might be applicable to SFR scenarios. These conclusions should be seen as preliminary as long as comparisons are not extended to more experimental scenarios. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

An efficient and portable SIMD algorithm for charge/current deposition in Particle-In-Cell codes

In current computer architectures, data movement (from die to network) is by far the most energy consuming part of an algorithm (≈20pJ/word on-die to ≈10,000 pJ/word on the network). To increase memory locality at the hardware level and reduce energy consumption related to data movement, future exascale computers tend to use many-core processors on each compute nodes that will have a reduced clock speed to allow for efficient cooling. To compensate for frequency decrease, machine vendors are making use of long SIMD instruction registers that are able to process multiple data with one arithmetic operator in one clock cycle. SIMD register length is expected to double every four years. As a consequence, Particle-In-Cell (PIC) codes will have to achieve good vectorization to fully take advantage of these upcoming architectures. In this paper, we present a new algorithm that allows for efficient and portable SIMD vectorization of current/charge deposition routines that are, along with the field gathering routines, among the most time consuming parts of the PIC algorithm. Our new algorithm uses a particular data structure that takes into account memory alignment constraints and avoids gather/scat;ter instructions that can significantly affect vectorization performances on current CPUs. The new algorithm was successfully implemented in the 3D skeleton PIC code PICSAR and tested on Haswell Xeon processors (AVX2-256 bits wide data registers). Results show a factor of ×2 to ×2.5 speed-up in double precision for particle shape factor of orders 1–3. The new algorithm can be applied as is on future KNL (Knights Landing) architectures that will include AVX-512 instruction sets with 512 bits register lengths (8 doubles/16 singles). Program summary Program Title: vec_deposition Program Files doi:http://dx.doi.org/10.17632/nh77fv9k8c.1 Licensing provisions: BSD 3-Clause Programming language: Fortran 90 External routines/libraries: OpenMP > 4.0 Nature of problem: Exascale architectures will have many-core processors per node with long vector data registers capable of performing one single instruction on multiple data during one clock cycle. Data register lengths are expected to double every four years and this pushes for new portable solutions for efficiently vectorizing Particle-In-Cell codes on these future many-core architectures. One of the main hotspot routines of the PIC algorithm is the current/charge deposition for which there is no efficient and portable vector algorithm. Solution method: Here we provide an efficient and portable vector algorithm of current/charge deposition routines that uses a new data structure, which significantly reduces gather/scatter operations. Vectorization is controlled using OpenMP 4.0 compiler directives for vectorization which ensures portability across different architectures. Restrictions: Here we do not provide the full PIC algorithm with an executable but only vector routines for current/charge deposition. These scalar/vector routines can be used as library routines in your 3D Particle-In-Cell code. However, to get the best performances out of vector routines you have to satisfy the two following requirements: (1) Your code should implement particle tiling (as explained in the manuscript) to allow for maximized cache reuse and reduce memory accesses that can hinder vector performances. The routines can be used directly on each particle tile. (2) You should compile your code with a Fortran 90 compiler (e.g Intel, gnu or cray) and provide proper alignment flags and compiler alignment directives (more details in README file).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

Early Evaluation of Directive-Based GPU Programming Models for Productive Exascale Computing

Graphics Processing Unit (GPU)-based parallel computer architectures have shown increased popularity as a building block for high performance computing, and possibly for future Exascale computing. However, their programming complexity remains as a major hurdle for their widespread adoption. To provide better abstractions for programming GPU architectures, researchers and vendors have proposed several directive-based GPU programming models. These directive-based models provide different levels of abstraction, and required different levels of programming effort to port and optimize applications. Understanding these differences among these new models provides valuable insights on their applicability and performance potential. In this paper, we evaluate existing directive-based models by porting thirteen application kernels from various scientific domains to use CUDA GPUs, which, in turn, allows us to identify important issues in the functionality, scalability, tunability, and debuggability of the existing models. Our evaluation shows that directive-based models can achieve reasonable performance, compared to hand-written GPU codes.

Lee, Seyong↗