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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

The Pele Simulation Suite for Reacting Flows at Exascale

In this work, we present the Pele suite of software tools for compressible and incompressible reacting flows. The Pele suite leverages several different libraries, notably AMReX and SUNDIALS, to achieve performance portability on heterogeneous computing architectures across the supercomputing landscape. The Pele suite is comprised of PeleC, a compressible reacting flow block-structured adaptive mesh refinement solver, PeleLMeX, a low-Mach number reacting flow block-structured adaptive mesh refinement solver, Pele-Physics, a library for transport, thermodynamics, finite rate chemistry, soot, spray and radiation physics. The objective of this paper is (i) to present the code development efforts necessary to achieve highly effective and scalable applications for exascale machines and (ii) to detail the performance results of the Combustion-Pele project applications on Oak Ridge National Laboratory's Frontier. We show good weak and strong scaling results for both PeleC and PeleLMeX up to more than 50 billion cells on more than 4096 Frontier graphics processing unit nodes. We also present a capability demonstration simulation of a dual-fuel pulse compression ignition engine (six adaptive mesh refinement levels, and 60 billion cells or 2.1 trillion degrees of freedom) on Frontier, to date one of the largest simulations performed on the first exascale-class supercomputer.

adaptive mesh refinement↗

Demonstration Trials of AI/ML Edge+Cloud Suite (CRADA Final Report)

PACE AI and LBNL partnered under this CRADA to test and evaluate the PACE5 edge node prototype, an AI/ML edge and cloud-based suite, at FLEXLAB.The objective of the test was to evaluate the PACE5 edge node prototype's ability to perform demand shed and take to dynamic price signals, and to demonstrate advanced fault detection and microgrid monitoring capabilities.

97 MATHEMATICS AND COMPUTING↗

Improvements to the New CTH Code Verification & Validation Test Suite (FY2020)

The CTH multiphysics hydrocode, which is used for a wide range of important calculations, has undertaken in recent years to overhaul its software quality and testing processes. A key part of this effort entailed building a new, robust V&V test suite made up of traditional hydrocode verification problems, such as those listed in the ASC Tri-Lab Test Suite and the Enhanced Tri-Lab Test Suite, as well as validation problems for some of CTHs most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards this goal was made in FY19. In FY20, this test suite has been expanded to include verification and validation tests of the Sesame and JWL equation of state models as well as the Mader verification problem from the Tri-Lab Test Suite and the Blake verification problem - a linear elastic analog to the Hunter problem from the Enhanced Tri-Lab Test Suite. This report documents CTH performance on the new test suite problems. Verification test results are compared to analytic solutions and, for most tests, convergence results are presented. Validation test results are compared to experimental data and mesh refinement studies are included. CTH performs well overall on the new test problems. Convergence rates for the Blake and Mader problems are comparable to those for similar ASC codes. The JWL and Sesame verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data for the Sesame and JWL equations of state for the materials tested. Future V&V work will focus on adding tests for other key capabilities like fracture and high explosive models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

FY2021 Improvements to the New CTH Code Verification & Validation Test Suite

Over the past few years, the CTH multiphysics hydrocode has overhauled its software quality and testing processes, implementing current best practices in software quality and building a robust V&V test suite comprised of traditional hydrocode verification problems, including ASC Tri-Lab Test Suite and Enhanced Tri-Lab Test Suite problems, as well as validation problems for some of CTH’s most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards building this new test suite was made in FY19 and FY20. In FY21, the test suite has been expanded to include verification and validation tests of the Steinberg-Guinan-Lund (ST) viscoplastic model and the Johnson Cook (JFRAC) fracture model. Additionally, two new verification tests were added, covering hydrodynamics and high explosive (HE) modeling capabilities: the Kidder Gaussian density problem and the Escape of HE Products (EHEP) problem from the Tri-Lab Test Suite. This report discusses each of these test problems in detail. Verification test results are compared to analytic solutions. Validation test results are compared to experimental data. Wherever possible, convergence or mesh refinement studies are included. Additionally, while implementing the Kidder verification problem, a bug was identified that affects the use of tables to initialize pressure or density in 1D or 2D calculations. A brief discussion of the bug and its fix is included. CTH demonstrates good performance overall on the new test suite problems. Simulation results showed good agreement with analytic solutions for the Kidder problem, with convergence rates ranging between 1.8 and sub-linear, and relatively good agreement for the EHEP problem, though convergence rates for pressure and density were nearly 0. The ST and JFRAC strain rate loading verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data, including Taylor rod impact testing, for the materials tested. Future V&V work will focus on adding 2D and 3D versions of existing verification tests as well as adding validation tests of other frequently used capabilities such as other fracture models.

42 ENGINEERING↗

FY20 Proxy App Suite Release: Report for ECP Proxy App Project Milestone ADCD-504-10

Version 4.0 of the ECP Proxy App Suite is practically unchanged from the previous release. The current set of proxies has proven useful for many aspects of benchmarking and co-design and we see little reason to alter the suite. Although there have been few changes to the ECP suite, the team has been hard at work in other areas. In the area of Machine Learning (ML) we have now created a separate proxy suite dedicated to this scientific applications of ML. The suite includes: miniGAN (Generative Adversarial Networks), miniRL (Reinforcement Learning), CRADL (inline inference), Cosmoflow-Benchmark (Convolutional Neural Network), and MLPerf-DeepCam (Climate Segmentation Benchmark). Section 3 contains more information about these proxies as well as the principles that are guiding the development of the suite. We have surveyed available proxies for several application domains including Computational Fluid Dynamics, Quantum Chemistry, Quantum Computing Simulation, Molecular Dynamics, Monte Carlo Transport, and Density Functional Theory to identify gaps in proxy coverage. Several new proxy apps are either already available or will be released soon to fill these gaps. Section 4 provides full details. Finally, section 5 reports on our continued collaboration with the ECP Continuous Integration (CI) effort to use proxy apps to help identify problems and roadblocks to cross-lab CI. We have also assisted the El Capitan Center of Excellence (COE) to stand up a CI system that will be used to test releases of HPE and AMD software stacks. We hope that the COE effort can serve as a model for ECP by showing how the Proxy App Team can work with AD and ST teams identify critical features, kernels, patterns, etc. and incorporate them into a CI system that will help ensure that Frontier and Aurora will provide those needed capabilities.

97 MATHEMATICS AND COMPUTING↗

Oak Ridge National Laboratory Shutdown Dose Rate Code Suite

The Oak Ridge National Laboratory (ORNL) shutdown dose rate (SDDR) code suite calculates gamma dose rates at a location of interest due to activation of materials. The code suite is based on the rigorous two-step (R2S) method that involves two radiation transport calculations: (1) neutron radiation transport to determine neutron fluxes in the material for which activation calculations will be performed and (2) gamma radiation transport to determine dose rates at a location of interest, due to material activation. The ORNL SDDR code suite is used to determine an importance function that characterizes the neutron’s importance to the final SDDR when the Monte Carlo radiation transport method is used. This report demonstrates how the ORNL SDDR code suite is implemented through the following codes: Monte Carlo N-Particle (MCNP) code Version 5-1.60, Oak Ridge Isotope Generator (ORIGEN), MSX suite of utilities, Neutron Activation Gamma Source Sampler (NAGSS), and Automated Variance Reduction Generator (ADVANTG). For this demonstration, the International Thermonuclear Experimental Reactor (ITER) SDDR benchmark problem is used and the dose rate result is compared to previously published work.

61 RADIATION PROTECTION AND DOSIMETRY↗

Updates to SNL Nuclear Criticality Safety Benchmark Suite for MCNP

Members of the Nuclear Criticality Safety (NCS) Program at Sandia National Laboratories (SNL) have updated the suite of benchmark problems developed to validate MCNP6 Version 2.0 for use in NCS applications. The updated NCS benchmark suite adds approximately 600 new benchmarks and includes peer review of all input files by two different NCS engineers (or one NCS engineer and one candidate NCS engineer). As with the originally released benchmark suite, the updated suite covers a broad range of fissile material types, material forms, moderators, reflectors, and neutron energy spectra. The benchmark suite provides a basis to establish a bias and bias uncertainty for use in NCS analyses at SNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Python Instrument Control and Data Acquisition Suite for Reproducible Research

Tools that standardize and automate experimental data collection are needed for greater confidence in research results. The National Synchrotron Light Source-II (NSLS-II) has generated an open-source Python data acquisition, management, and analysis software suite that automates X-ray experiments and collects an experimental record that facilitates complete reproducibility. Here, we show that the NSLS-II tools are not only useful for X-ray science at large-scale facilities by presenting an add-on package that adapts these tools for use in a small laboratory with common physics and electrical engineering instruments. The composite software suite eases and automates the execution of experiments, records extensive metadata, stores data in portable containers, and speeds up the analysis through tools for comprehensive searches. In total, this software suite increases the reproducibility of laboratory experiments. We demonstrate the software via the evaluation of two lock-in amplifiers-the miniature ADA2200 and the ubiquitous Stanford Research Systems (SRS) SR810. The frequency resolution, signal-to-noise ratio, and dynamic reserve of the lock-in amplifiers are measured and presented. The usage of the software suite is described throughout these measurements so that the reader can implement the tools in their lab.

97 MATHEMATICS AND COMPUTING↗

The Rodinia Benchmark Suite in SYCL

As opposed to the Open Computing Language (OpenCL) programming model in which host and device codes are generally written in different programming languages, SYCL can combine host and device codes for an application in a type-safe way to improve development productivity and performance portability. Rodinia is a widely used benchmark suite for heterogeneous computing. Hence, we port the OpenCL implementations of the benchmark suite to SYCL manually. The SYCL benchmark suite is an opensource project for tracking the development of the mainstream SYCL compilers, and for developers and researchers interested in programming productivity, performance analysis, and portability across different computing platforms. We organize the remainder of the report as follows. Section II introduces the SYCL programming model, shows the major differences between an OpenCL program and a SYCL program, and gives a summary of the benchmark suite. In Section III, we describe our SYCL implementations in more details. We evaluate the SYCL benchmarks on the Intel® central processing units (CPUs) and graphics processing units (GPUs) in Section IV. Section V concludes the report.

97 MATHEMATICS AND COMPUTING↗

Proxy App Suite Release (FY2020)

Version 4.0 of the ECP Proxy App Suite is practically unchanged from the previous release. The current set of proxies has proven useful for many aspects of benchmarking and co-design and we see little reason to alter the suite. Although there have been few changes to the ECP suite, the team has been hard at work in other areas. In the area of Machine Learning (ML) we have now created a separate proxy suite dedicated to this scientific applications of ML.

97 MATHEMATICS AND COMPUTING↗

FY21 Proxy App Suite Release: Report for ECP Proxy App Project Milestone ADCD504-12

The FY21 Proxy App Suite Release milestone includes the following activities: Curate a collection of proxy applications that represents the breadth of ECP applications, including application domains, programming models, supporting libraries, numerical methods, etc. Identify gaps in coverage and work with application teams to commission or develop proxies to cover gaps. From within this collection, designate the "ECP Proxy Application Suite" of 12-15 proxies that balance breadth of coverage with ease of use and quality of implementation. Also designate approximately 8-10 proxies to form the \ECP Machine Learning Proxy Suite". The ML suite will represent algorithms, use cases, and programming methods typically used by ECP science workloads to incorporate machine learning into their workflows.

97 MATHEMATICS AND COMPUTING↗

FY22 Proxy App Suite Release

The FY22 Proxy App Suite Release milestone includes the following activities: Curate a collection of proxy applications that represents the breadth of ECP applications, including application domains, programming models, supporting libraries, numerical methods, etc. Identify gaps in coverage and work with application teams to commission or develop proxies to cover gaps. From within this collection, designate the ”ECP Proxy Application Suite” of 10–15 proxies that balance breadth of coverage with ease of use and quality of implementation. Also designate approximately 6–10 proxies to form the “ECP Machine Learning Proxy Suite”. The ML suite will represent algorithms, use cases, and programming methods typically used by ECP science workloads to incorporate machine learning into their workflows.

97 MATHEMATICS AND COMPUTING↗

Evaluation of Sandia NCS Benchmark Suite Updates

The Sandia Nuclear Criticality Safety (NCS) program’s benchmark suite was recently updated. This suite is used to ensure that NCS calculations using computer-based neutron transportation codes have an established baseline comparison of calculated versus known experimental results. The Evaluated Nuclear Data File (ENDF) version used for the MCNP models in the suite was changed from ENDF/B-VII.1 to ENDF/B-VIII.0. Additionally, relevant thermal scattering law data libraries (TSLs) were updated. The sensitivity of the calculational bias of each benchmark model to these changes is discussed. Implementation of the ENDF/B-VIII.0 library and updated TSLs results in improvements to bias distribution in the intermediate enriched uranium, plutonium, and mixed uranium–plutonium (IEU, PU, and MIX) fissionable material benchmark categories, but a small bias increase in low- and high-enriched uranium categories (LEU and HEU, respectively). The results also highlight the sensitivity of the benchmarks, with average lethargy of neutrons causing fission energies (EALF) in the intermediate energy range to ENDF/B library changes. The most numerous bias changes were observed in the thermal energy region when transitioning from ENDF/B-VII.1 to ENDF/B-VIII.0. In conclusion, most of the unique bias changes observed in MCNP 6.3.0 between the two nuclear data libraries were in the LEU-COMP-THERM evaluation subset.

ICSBEP↗

Unveiling the microbial realm with VEBA 2.0: a modular bioinformatics suite for end-to-end genome-resolved prokaryotic, (micro)eukaryotic and viral multi-omics from either short- or long-read sequencing

Abstract The microbiome is a complex community of microorganisms, encompassing prokaryotic (bacterial and archaeal), eukaryotic, and viral entities. This microbial ensemble plays a pivotal role in influencing the health and productivity of diverse ecosystems while shaping the web of life. However, many software suites developed to study microbiomes analyze only the prokaryotic community and provide limited to no support for viruses and microeukaryotes. Previously, we introduced the Viral Eukaryotic Bacterial Archaeal (VEBA) open-source software suite to address this critical gap in microbiome research by extending genome-resolved analysis beyond prokaryotes to encompass the understudied realms of eukaryotes and viruses. Here we present VEBA 2.0 with key updates including a comprehensive clustered microeukaryotic protein database, rapid genome/protein-level clustering, bioprospecting, non-coding/organelle gene modeling, genome-resolved taxonomic/pathway profiling, long-read support, and containerization. We demonstrate VEBA’s versatile application through the analysis of diverse case studies including marine water, Siberian permafrost, and white-tailed deer lung tissues with the latter showcasing how to identify integrated viruses. VEBA represents a crucial advancement in microbiome research, offering a powerful and accessible software suite that bridges the gap between genomics and biotechnological solutions.

59 BASIC BIOLOGICAL SCIENCES↗

Using a Large Language Model as a Building Block to Generate Usable Validation and Verification Suite for OpenMP

In the HPC area, both hardware and software move quickly. Often new hardware is developed and deployed, the corresponding software stack, including compilers and other tools, are under active development while leading edge software developers are working to port and tune their applications, all at the same time. While the software ecosystem is in flux, one of the key challenges for users is obtaining insight into the state of implementation of key features in the programming languages and models their applications are using – whether they have been implemented, and whether the implementation conforms to the specification, especially for newly implemented features (less tested by widespread use). OpenMP is one of the most prominent shared memory programming models used for on-node programming in HPC. With the shift towards accelerators (such as GPUs and FPGAs) and heterogeneous programming OpenMP features are getting more complex. It is natural to ask whether generative AI approaches, and large language models (LLMs) in particular, can help in producing validation and verification test suites to allow users better and faster insights into the availability and correctness of OpenMP features of interest. In this work, we explore the use of ChatGPT-4 to generate a suite of tests for OpenMP features. We have chosen a set of directives and clauses, a total of 78 combinations, which first appeared in OpenMP 3.0 (released in May 2008) but are also relevant for accelerators. We prompted ChatGPT to generate tests in the C and Fortran languages, for both host (CPU) and device (accelerator). On the Summit super-computer using the GNU implementation, we found that, of the 78 generated tests 67 C tests and 43 Fortran tests compiled successfully and fewer than those executed to completion. On further analysis we show that not all generated tests are valid. We document the process, results, and provide detailed analysis regarding the quality of tests generated. With the aim of providing input to a production quality validation and verification suite, we manually implement the corrections required to make the tests valid according to the current OpenMP specification. We quantify this effort as small, medium, or large, and record the lines of code changed to correct the invalid tests. With the corrected tests we validate recent implementations from HPE, AMD, and GNU on the Frontier supercomputer. Our experiment and subsequent analysis show that although LLMs are capable of producing HPC specific codes, they are limited by their understanding of the deeper semantics and restrictions of programming models such as OpenMP. Unsurprisingly more commonly used features have better support, while some OpenMP 3.0 directives such as sections and tasking are not universally supported on accelerators. We demonstrate that successful compilation and execution to completion are inadequate metrics for evaluating generated code and that, at this time, commodity LLMs require expert intervention for code verification. This points to gaps in the training data that is currently available for HPC. We demonstrate that with "small" effort 37% of generated invalid C tests and 63% of generated invalid Fortran tests could be corrected. This improves productivity of test generation as we circumvent writing from scratch and the common programming errors associated with it.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗

Fortran Compiler Test Suite v0.1.0

There is no currently available, open-source, easily adapted test suite for checking a compiler's conformance to the Fortran Standard. The main innovation of this software is in the framework to make the test suite apply to a new compiler. Making it open-source will enable community contributions of the test cases. Single organization construction of a comprehensive test suite is something that would be financially infeasible.

Richardson, Bradley↗

Reactor physics benchmark of Westinghouse PWR core design suite for high burnup/high enrichment fuel - Part 2: 2D and 3D core simulations

Westinghouse has performed a comprehensive set of code-to-code benchmark comparisons to corroborate application of its state-of-the-art NEXUS-based code suite to high burnup and high enrichment (HB/HE) fueled PWR core design and reload analysis. The benchmark consisted of a progression in complexity from modeling single 2D pin cells, through 2D lattices and finally to whole core 2D and then 3D scenarios. The accompanying paper (Part 1) presented the results for a variety of pin cell and lattices representative of high energy cores and established the ability of the MPACT code to accurately match the predictions of the Monte-Carlo code SERPENT2 such that the former may be used as a surrogate reference code in spatially complex whole core modeling applications where using Monte-Carlo methods is somewhat impractical. This paper focuses on comparisons at the whole core level using a representative high power density 3-loop Westinghouse NSSS core operating for 24 month cycles employing high enriched fuel with use of combined burnable absorbers to hold down excess reactivity. The evolution of the core reactivity and power distribution characteristics throughout the cycle are calculated using the Westinghouse NEXUS-based code suite and compared to the results using MPACT. The results of this whole core benchmark confirm the conclusions that the Westinghouse code suite accurately models HB/HE fuel designs, with very good prediction of core reactivity and power distribution throughout the cycle. The industry can be confident that the NEXUS code system can be deployed to support PWR reload safety and operational analyses for cores featuring HB/HE fuel and 24-month cycle operation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗