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DOE OSTI2025

Tough Errors are no Match (TEAM): Optimizing the Quantum Compiler for Noise Resilience

This project builds toward a comprehensive error-mitigating toolkit that makes quantum programming more robust and adaptive to the noisy, resource-limited nature of today’s quantum hardware. To that end, it integrates established error-mitigation methods — such as zero-noise extrapolation and dynamical decoupling — directly into compiler infrastructures. These techniques will be packaged as modules that can automatically adjust and combine based on performance analysis, enabling compilers to explore large design spaces and produce optimized, low-noise quantum programs with minimal manual intervention. In parallel, this project also explores new approaches to analog quantum programming or quantum simulation, and has developed the programming language SimuQ which treats quantum Hamiltonian evolution as the central object.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Using Coarrays to Parallelize Legacy Fortran Applications: Strategy and Case Study

This paper summarizes a strategy for parallelizing a legacy Fortran 77 program using the object-oriented (OO) and coarray features that entered Fortran in the 2003 and 2008 standards, respectively. OO programming (OOP) facilitates the construction of an extensible suite of model-verification and performance tests that drive the development. Coarray parallel programming facilitates a rapid evolution from a serial application to a parallel application capable of running on multicore processors and many-core accelerators in shared and distributed memory. We delineate 17 code modernization steps used to refactor and parallelize the program and study the resulting performance. Our initial studies were done using the Intel Fortran compiler on a 32-core shared memory server. Scaling behavior was very poor, and profile analysis using TAU showed that the bottleneck in the performance was due to our implementation of a collective, sequential summation procedure. We were able to improve the scalability and achieve nearly linear speedup by replacing the sequential summation with a parallel, binary tree algorithm. We also tested the Cray compiler, which provides its own collective summation procedure. Intel provides no collective reductions. With Cray, the program shows linear speedup even in distributed-memory execution. We anticipate similar results with other compilers once they support the new collective procedures proposed for Fortran 2015.

Radhakrishnan, Hari↗

DOE OSTI2015

A Polyhedral Transformation Framework for Compiler Optimization (Final Project Report)

The project developed the polyhedral compiler transformation module PolyOpt/Fortran in the ROSE compiler framework. PolyOpt/Fortran performs automated transformation of affine loop nests within FORTRAN programs for enhanced data locality and parallel execution. A FORTAN version of the Polybench library was also developed by the project. A third development was a dynamic analysis approach to gauge vectorization potential within loops of programs; software (DDVec) for automated instrumentation and dynamic analysis of programs was developed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Jointly Sponsored Research Program on Energy Related Research

Cooperative Agreements, DE-FC26-08NT43293, DOE-WRI Cooperative Research and Development Program for Fossil Energy-Related Resources began in June 2009. The goal of the Program was to develop, commercialize, and deploy technologies of value to the nation’s fossil and renewable energy industries. To ensure relevancy and early commercialization, the involvement of an industrial partner was encouraged. In that regard, the Program stipulated that a minimum of 20% cost share be achieved in a fiscal year. This allowed WRI to carry a diverse portfolio of technologies and projects at various development technology readiness levels. Depending upon the maturity of the research concept and technology, cost share for a given task ranged from none to as high as 67% (two-thirds). Over the course of the Program, a total of twenty six tasks were proposed for DOE approval. Over the period of performance of the Cooperative agreement, WRI has put in place projects utilizing a total of $\$$7,089,581 in USDOE funds. Against this funding, cosponsors have committed $\$$7,398,476 in private funds to produce a program valued at $\$$14,488,057. Tables 1 and 2 presented at the end of this section is a compilation of the funding for all the tasks conducted under the program. The goal of the Cooperative Research and Development Program for Fossil Energy-Related Resources was to through collaborative research with the industry, develop or assist in the development of innovative technology solutions that will: • Increase the production of United States energy resources – coal, natural gas, oil, and renewable energy resources; • Enhance the competitiveness of United States energy technologies in international markets and assist in technology transfer; • Reduce the nation's dependence on foreign energy supplies and strengthen both the United States and regional economies; and • Minimize environmental impacts of energy production and utilization. Success of the Program can be measured by several criteria. Using the deployment of the federal funding with industrial participation as a performance criterion, over the course of the program, the cosponsors contributed more dollars than the federal funds. As stated earlier, a little more than half of the funding for the Program was derived from industrial partners. The industrial partners also enthusiastically supported the research and development activities with cash contribution of $\$$4,710,372.67, nearly 65% of the required cost share. Work on all of the tasks proposed under the Cooperative Agreement has been completed. This report summarizes and highlights the results from the Program. Under the Cooperative Agreement Program, energy-related tasks emphasized petroleum processing, upgrading and characterization, coal and biomass beneficiation and upgrading, coal combustion systems development including oxy-combustion, emissions monitoring and abatement, coal gasification technologies including gas clean-up and conditioning, hydrogen and liquid fuels production, and the development of technologies for the utilization of renewable energy resources. Environmental-related activities emphasized cleaning contaminated soils using microbial fuel cells, development of processes and sorbents for emissions reduction and recovery of water from power plant flue gas, and biological carbon capture and reuse. Technology enhancement activities included resource characterization studies, development of improved methods, monitors and sensors. In general the goals of the tasks proposed were to enhance competitiveness of U.S. technology, increase production of domestic resources, and reduce environmental impacts associated with energy production and utilization. Technologies being brought to commercialization as a result of the funds provided by the Cooperative Agreement contribute to the overall goals of the USDOE and the nation. Each has broad applicability both within the United States and abroad, thereby helping to enhance the competitiveness of U.S. energy technologies in international markets and assisting in technology transfer. Under the Cooperative Agreement Program, WRI has furthered the development of two different coal upgrading technologies. River Basin Energy technology was scaled-up and demonstrated at a nominal 40 tpd size. Similarly, WRI’s patented mercury removal technology further developed into WRITE Coal technology which was then integrated into oxy-combustion and gasification systems for IGCC and fuels production. Integrated systems with WRITE Coal technology applied at the front end represent substantial environmental and efficiency gains. A variation of the RBE coal upgrading technology is being commercialized as a torrefaction technology for woody biomass. WRI worked with EPRI and NIST to develop and improve mercury calibration standards for emissions monitoring. Working with Chart Energy and Chemicals, WRI scaled-up compact reactor technology for the synthesis of fuels and chemicals from syngas. Compact reactor technology represents a five-fold increase in productivity over conventional reactors making smaller-scale distributed synthesis plants an economical viability. Similarly, WRI's patented mixed alcohol synthesis catalyst production is being scaled-up in collaboration with a commercial catalyst manufacturer.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

ATLAS Data Analysis using a Parallel Workflow on Distributed Cloud-based Services with GPUs

A new type of parallel workflow is developed for the ATLAS experiment at the Large Hadron Collider, that makes use of distributed computing combined with a cloud-based infrastructure. This has been developed for a specific type of analysis using ATLAS data, one popularly referred to as Simulation-Based Inference (SBI). The JAX library is used for the parts of the workflow to compute gradients as well as accelerate program execution using just-in-time compilation, which becomes essential in a full SBI analysis and can also offer significant speed-ups in more traditional types of analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Software Defined Architectures for Portability and Performance

The Software Defined Architectures for Portability and Performance (SODAPOP) project developed a co-design framework to partition and map converged applications on specialized heterogeneous architectures. We started from key domain applications that combine scientific simulation with data analytics and machine learning as drivers to integrate our framework. The framework includes high-level compilers that interfaces with high-level programming frameworks, domain-specific optimization passes, and hardware-oriented optimizations. The framework leverages hardware generators to enable specialization and facilitate exploration of custom system designs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

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↗

DOE OSTI2022

Analysis of Validating and Verifying OpenACC Compilers 3.0 and Above

OpenACC is a high-level directive-based parallel programming model that can manage the sophistication of heterogeneity in architectures and abstract it from the users. The portability of the model across CPUs and accelerators has gained the model a wide variety of users. This means it is also crucial to analyze the reliability of the compilers’ implementations. To address this challenge, the OpenACC Validation and Verification team has proposed a validation testsuite to verify the OpenACC implementations across various compilers with an infrastructure for a more streamlined execution. This paper will cover the following aspects: (a) the new developments since the last publication on the testsuite, (b) outline the use of the infrastructure, (c) discuss tests that highlight our workflow process, (d) analyze the results from executing the testsuite on various systems, and (e) outline future developments.

Jarmusch, Aaron↗

DOE OSTI2019

Ompparser

ompparser is a standalone and unified OpenMP parser, which is motivated by the facts that: 1) The differences in terms of syntax and semantics of OpenMP constructs between C/C++ and Fortran are minor. 2) Current OpenMP compilers often develop their own parsers, which represent redundant work. The features of ompparser include: 1) ompparser can be used standalone for static source code analysis, e.g. tools for semantics checking or similarity analysis between C/C++ and Fortran programs 2) omppaser can be integrated into an OpenMP compiler implementation can reduce the development efforts, and there is no need to create and maintain two separate parsers for C/C++ and Fortran. 3) ompparser provides a complete reference OpenMP grammar in the Backus-Naur Form that formally describes all the latest OpenMP language constructs. This will help users understand the rules and restriction of the OpenMP standard, which no longer contains a reference grammar in its recent versions.

Wang, Anjia↗

DOE OSTI2025

Oak Ridge National Laboratory Modernizing the Kokkos Build System: Using CMake to Encapsulate the Complexity of Build Instructions for Performance Portable Libraries

Kokkos, a C++ library focused on performance portability, requires a build system that can work with a variety of compilers and hardware. Ideally, users need only select the compiler and architecture and should not have to know or specify how programs using Kokkos are built. CMake can be used to create a flexible, robust build system and automatically configures compilers and settings based on the user’s inputs. Nevertheless, Kokkos’ requirements as a performance portability library for the build system exceed CMake’s current capabilities. This report describes the requirements, solutions, and testing of various implementations to create a CMake-based build system suitable for Kokkos. It compares the strengths and shortcomings of the approaches and evaluates the implementations with respect to the requirements. Because no solution was found to meet all of the requirements, the Kokkos team engaged with the CMake development team to discuss and plan a path toward support for performance-portable build systems in CMake in the future.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Compiler Optimization for Extreme-Scale Scripting

The data-driven task parallelism execution model can support parallel programming models that are well suited for large-scale distributed-memory parallel computing, for example, simulations and analysis pipelines running on clusters and clouds. We describe a novel compiler intermediate representation and optimizations for this execution model, including adaptions of standard techniques alongside novel techniques. These techniques are applied to Swift/T, a high-level scripting language for flexible data flow composition of functions, which may be serial or use lower-level parallel programming models such as MPI and OpenMP. This paper presents preliminary results, indicating that our compiler optimizations reduce communication overhead by 70% to 93% on distributed-memory systems.

Armstrong, Timothy G.↗

DOE OSTI2019

Nevada National Security Site 2018 Data Report: Groundwater Monitoring Program, Area 5 Radioactive Waste Management Site

This report is a compilation of the groundwater and waste cell leachate sampling results from the Area 5 Radioactive Waste Management Site (RWMS) at the Nevada National Security Site, Nye County, Nevada. Groundwater samples from the aquifer immediately below the Area 5 RWMS have been collected and analyzed and static water levels have been measured in this aquifer since 1993. These groundwater data are evaluated for evidence of effects on the aquifer related to the Area 5 RWMS. Leachate from one lined mixed waste cell at the Area 5 RWMS (Cell 18) has been sampled since the cell opened in 2011. These leachate data are analyzed for hazardous contaminants to determine appropriate leachate handling and disposal. A second lined mixed waste cell at the Area 5 RWMS (Cell 25) began receiving waste in August 2018, but no leachate samples were collected or analyzed during 2018. This report includes data from 2014 through 2018 but focuses on the 2018 data. During 2018, groundwater samples were collected and static water levels were measured at three wells surrounding the Area 5 RWMS. Groundwater samples were collected at wells UE5PW-1, UE5PW-2, and UE5PW-3 on March 6 and August 14, 2018. Static water levels were measured at each of these wells on March 5, June 4, August 13, and October 25, 2018. Groundwater monitoring at the Area 5 RWMS complies with Title 40 Code of Federal Regulations (CFR) Part 264.97, General ground-water monitoring requirements , and 40 CFR 264.98, Detection monitoring program. Groundwater samples were analyzed for indicators of contamination (pH, specific conductance [SC], total organic carbon, total organic halides, and tritium) and, beginning in 2017, toxicity characteristic metals (arsenic, barium, cadmium, chromium, lead, mercury, selenium, and silver). General water chemistry parameters (calcium, iron, magnesium, manganese, potassium, sodium, sulfate, chloride, fluoride, bicarbonate, and silicate) were also measured. Results from samples collected in 2018 are within the limits for each parameter established by the Nevada Division of Environmental Protection in Resource Conservation and Recovery Act (RCRA) Permit NEV HW0101, Revision 6. Data from the shallow aquifer indicate there has been no measurable impact to the uppermost aquifer from the Area 5 RWMS, and there were no significant changes in measured groundwater parameters compared to previous years. Leachate from lined mixed waste Cell 18 drains into a sump and is pumped into an above ground tank. Samples are collected from the tank when the leachate volume approaches the 3,000-gallon tank capacity. During 2018, leachate samples were collected on March 1, 2018 and August 1, 2018. All leachate analysis results are below the regulatory levels for toxicity characteristic contaminants (40 CFR 261.24) and below the investigation levels for polychlorinated biphenyls (PCBs), tritium, pH, and SC specified in RCRA Permit NEV HW0101, Revision 6. No quantifiable PCB levels were detected in any leachate sample. Based on the leachate analysis results, RCRA Permit NEV HW0101 allowed all leachate collected from Cell 18 to be pumped from the collection tank and used for dust control at Cell 18.

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DOE OSTI2015

Nevada National Security Site 2014 Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site

This report is a compilation of the groundwater sampling results from the Area 5 Radioactive Waste Management Site (RWMS) at the Nevada National Security Site, Nye County, Nevada. Groundwater samples from the aquifer immediately below the Area 5 RWMS have been collected and analyzed and static water levels have been measured in this aquifer since 1993. This report updates these data to include the 2014 results. Analysis results for leachate contaminants collected from the mixed-waste cell at the Area 5 RWMS (Cell 18) are also included. During 2014, groundwater samples were collected and static water levels were measured at three wells surrounding the Area 5 RWMS. Groundwater samples were collected at wells UE5PW-1, UE5PW-2, and UE5PW-3 on March 11 and August 12, 2014, and static water levels were measured at each of these wells on March 10, June 2, August 11, and October 14, 2014. Groundwater samples were analyzed for the following indicators of contamination: pH, specific conductance, total organic carbon, total organic halides, and tritium. General water chemistry (cations and anions) was also measured. Results from samples collected in 2014 are within the limits established by agreement with the Nevada Division of Environmental Protection for each analyte. The data from the shallow aquifer indicate that there has been no measurable impact to the uppermost aquifer from the Area 5 RWMS, and there were no significant changes in measured groundwater parameters compared to previous years. Leachate from above the primary liner of Cell 18 drains into a sump and is collected in a tank at the ground surface. Cell 18 began receiving waste in January 2011. Samples were collected from the tank when the leachate volume approached the 3,000-gallon tank capacity. Leachate samples have been collected 16 times since January 2011. During 2014, samples were collected on February 25, March 5, May 20, August 12, September 16, November 11, and December 16. Each leachate sample was analyzed for toxicity characteristic contaminants and polychlorinated biphenyls (PCB). Beginning with the sample from July 31, 2013, pH and specific conductance were also measured. Leachate analysis results show no evidence of contamination. Results for toxicity characteristic contaminants are all below regulatory levels and analysis quantification limits. No quantifiable PCB levels were detected in any sample. Results for pH and specific conductance are also within expected ranges. After analysis, leachate was pumped from the collection tank and used in Cell 18 for dust control. The report contains an updated cumulative chronology for the Area 5 RWMS Groundwater Monitoring Program and a brief description of the site hydrogeology.

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DOE OSTI2019

A SQL to C compiler in 500 lines of code

Abstract We present the design and implementation of a SQL query processor that outperforms existing database systems and is written in just about 500 lines of Scala code – a convincing case study that high-level functional programming can handily beat C for systems-level programming where the last drop of performance matters. The key enabler is a shift in perspective toward generative programming. The core of the query engine is an interpreter for relational-algebra operations, written in Scala. Using the open-source lightweight modular staging framework, we turn this interpreter into a query compiler with very low effort. To do so, we capitalize on an old and widely known result from partial evaluation: the first Futamura projection, which states that a process that can specialize an interpreter to any given input program is equivalent to a compiler. In this context, we discuss lightweight modular staging programming patterns such as mixed-stage data structures (e.g., data records with static schema and dynamic field components) and techniques to generate low-level C code, including specialized data structures and data loading primitives.

Computer Science↗

DOE OSTI2016

Lightweight runtime checking of C programs with RTC

The C Programming Language is known for being an efficient language that can be compiled on almost any architecture and operating system. However the absence of dynamic safety checks and a relatively weak type system allows programmer oversights that are hard to spot. In this paper, we present RTC, a runtime monitoring tool that instruments unsafe code and monitors the program execution. RTC is built on top of the ROSE compiler infrastructure. RTC finds memory bugs and arithmetic overflows and underflows, and run-time type violations. Most of the instrumentations are directly added to the source file and only require a minimal runtime system. As a result, the instrumented code remains portable. In tests against known error detection benchmarks, RTC found 98% of all memory related bugs and had zero false positives. Finally, in performance tests conducted with well known algorithms, such as binary search and MD5, we determined that our tool has an average run-time overhead rate of 9.7× and memory overhead rate of 3.5×.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Nevada National Security Site 2013 Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Nevada National Security Site 2015 Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Reporting the Radionuclide Inventory of the DWPF Product

In the Defense Waste Processing Facility (DWPF) at the Savannah River Site (SRS), the radionuclides contained in the liquid high-level waste currently stored at SRS are being converted into a durable borosilicate glass. This glass in its sealed stainless-steel canister, the DWPF product, eventually must be sent to a federal repository for final disposal. In order to ensure that the DWPF product is suitable for acceptance by the U. S. Department of Energy’s (DOE) Civilian Radioactive Waste Management System (CRWMS)*, the DOE Office of Environmental Management (DOE-EM) established the Waste Acceptance Product Specifications for Vitrified High-Level Waste Forms (WAPS). DOE-EM is tentatively performing surrogate CRWMS waste acceptance functions, as the office was eliminated in 2009, for review and concurrence of technical baseline documents and waste form non conformances. The specifications are divided into five sections, dealing with the waste form (borosilicate glass) itself, the canister, the canistered waste form, quality assurance, and documentation and other administrative requirements. The DWPF is required to document its compliance with the specifications in the Waste Form Compliance Plan (WCP), the Waste Form Qualification Report (WQR), the Production Records, and the Storage and Shipping Records. The WCP provides general information about the DWPF process and product, and a general description of the methods and programs by which the DWPF will demonstrate compliance with each specification in the WAPS. The WCP was vital to DWPF startup with respect to operations planning and also assurance to DOE that the canistered waste forms would be acceptable for disposal at any future High-Level Waste (HLW) geologic repository. The WQR is a compilation of the results of the testing and analysis programs identified in the WCP. The WQR details the method of compliance with each specification, and the testing performed to demonstrate the effectiveness of each method. The WQR is published in separate volumes which each correspond to one or more of the specifications. The WQR also contains a description of the DWPF’s Glass Product Control Program. Each volume contains Part and Item designators which indicate the corresponding item(s) in the WCP. The Production Records, and the Storage and Shipping Records document that each DWPF product has been produced and stored in compliance with the WAPS. This document, Volume 4 of the WQR, responds to WAPS Specifications 1.2.2, 1.6, and 3.14 which require that the DWPF report the radionuclide inventory of each canistered waste form, and of each waste type. This volume describes the systems the DWPF uses to determine and report the radionuclide inventory of the glass product, and provides evidence that these systems allow the DWPF to satisfy the WAPS specification. This volume of the WQR has been prepared to establish that methods are available to determine and report the radionuclide inventory, and that the DWPF is ready to collect the facility-specific data necessary to provide definitive estimates of the errors associated with the use of these methods.

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