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At least 523 records · Page 29

Parallel Monte Carlo Methods for Heterogeneous Hardware Computer Systems Using GPUs and Coprocessors: Recent Development of ARCHER Code - Paper 54

Traditional methods of accelerating Monte Carlo (MC) calculations typically use CPUs as the computing unit. The parallelism is based upon multithreading on a multi-core processor, and message passing interface (MPI) across many processors and nodes. In recent years, the hardware accelerators have been introduced by the high performance computing industry as an alternative approach to achieve massive parallelism. Hardware accelerators have the advantage of high Floating-point Operations Per Second (FLOPS) and high energy efficiency. Examples include graphics processing units (GPUs) and coprocessors. Compute-intensive programs can be off-loaded to them to be concurrently executed by hundreds or thousands of active threads. Existing production MC codes, however, cannot be directly compiled or executed on the new platforms. It is therefore necessary to rewrite or redevelop the code using the hardware accelerator specific programming models and APIs. Several studies have been conducted on using GPUs to accelerate MC calculations in reactor analysis and medical physics. In this paper, we present the recent progress at Rensselaer Polytechnic Institute (RPI) in developing a new parallel MC code called ARCHER (Accelerated Radiation-transport Computations in Heterogeneous Environments) for coupled photon-electron transport simulations. The code is designed as a test bed to evaluate the efficacy of heterogeneous computing systems for low-cost MC-based radiation dosimetric calculations. The code has three variants corresponding to three parallel hardware platforms: ARCHER-CPU (multi-core CPU), ARCHER-GPU (Nvidia GPU) and ARCHER-COP (Intel Xeon Phi coprocessor). The code has been used for several applications, including CT imaging dosimetry, radiotherapy dosimetry and radiation shielding design. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Hybrid Programming for Near-Term Quantum Computing Systems

Recent computations involving quantum processing units (QPUs) have demonstrated a series of challenges inherent to hybrid classical-quantum programming, compilation, execution, and verification and validation. Despite considerable progress, system-level noise, limited low-level instructions sets, remote access models, and an overall lack of portability and classical integration presents near-term programming challenges that must be overcome in order to enable reliable scientific quantum computing and support robust hardware benchmarking. In this work, we draw on our experience in programming QPUs to identify common concerns and challenges, and detail best practices for mitigating these challenges within the current hybrid classical-quantum computing paradigm. Following this discussion, we introduce the XACC quantum compilation and execution framework as a hardware and language independent solution that addresses many of these hybrid programming challenges. XACC supports extensible methodologies for managing a variety of programming, compilation, and execution concerns across the increasingly diverse set of QPUs. We use recent nuclear physics simulations to illustrate how the framework mitigates programming, compilation, and execution challenges and manages the complex workflow present in QPU-enhanced scientific applications. Finally, we codify the resulting hybrid scientific computing workflow in order to identify key areas requiring future improvement.

Mccaskey, Alex↗

Improving Milling Performance on New Computer Numerical Control Machining Centers with Machining Dynamics

This project is directed at improving the efficiency and productivity of the existing installed US machine tool base by correcting a fundamental system-wide flaw in the existing programmable machine tool infrastructure. The project will catalyze a shift from a geometry-only mindset to a geometry -and-machine -performance mindset. The project will lead to a dramatic overhaul of the existing ecosystem for programming of Computer Numerically Controlled (CNC) machine tools, and will result in energy savings, cost savings, reduced scrap, and improved competitiveness of US manufacturers.

42 ENGINEERING↗

Trigger-based Incremental Data Processing with Unified Sync and Async Model

In recent years, more and more applications in the cloud have needs to process large-scale on-line datasets, which evolve over time as new entries are added and existing entries are modified. Several programming frameworks, such as Percolator and Oolong, are proposed for such incremental data processing and can achieve efficient processing with an event-driven abstraction. However, these frameworks are inherently asynchronous, leaving the heavy burden of managing synchronization to applications' developers, which further significantly restricts their usabilities. In this study, we propose a trigger-based incremental computing framework in the cloud, called Domino, with both synchronous and asynchronous mechanisms to coordinate parallel triggers. With this new framework, both synchronous and asynchronous applications can be seamlessly developed. Use cases and extensive evaluation results confirm that it can deliver sufficient performance, and also is easy to use for incremental applications in large-scale distributed computing.

97 MATHEMATICS AND COMPUTING↗

Quantum neural networks: Current status and prospects for development

The idea of quantum artificial neural networks, first formulated in [34], unites the artificial neural network concept with the quantum computation paradigm. Quantum artificial neural networks were first systematically considered in the PhD thesis by T. Menneer (1998). Based on the works of Menneer and Narayanan [42, 43], Kouda, Matsui, and Nishimura [35, 36], Altaisky [2, 68], Zhou [67], and others, quantum-inspired learning algorithms for neural networks were developed, and are now used in various training programs and computer games [29, 30]. The first practically realizable scaled hardware-implemented model of the quantum artificial neural network is obtained by D-Wave Systems, Inc. [33]. It is a quantum Hopfield network implemented on the basis of superconducting quantum interference devices (SQUIDs). In this work we analyze possibilities and underlying principles of an alternative way to implement quantum neural networks on the basis of quantum dots. A possibility of using quantum neural network algorithms in automated control systems, associative memory devices, and in modeling biological and social networks is examined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

ASC Tri-lab Co-design Level 2 Milestone Report 2015

In 2015, the three Department of Energy (DOE) National Laboratories that make up the Advanced Sci- enti c Computing (ASC) Program (Sandia, Lawrence Livermore, and Los Alamos) collaboratively explored performance portability programming environments in the context of several ASC co-design proxy applica- tions as part of a tri-lab L2 milestone executed by the co-design teams at each laboratory. The programming environments that were studied included Kokkos (developed at Sandia), RAJA (LLNL), and Legion (Stan- ford University). The proxy apps studied included: miniAero, LULESH, CoMD, Kripke, and SNAP. These programming models and proxy-apps are described herein. Each lab focused on a particular combination of abstractions and proxy apps, with the goal of assessing performance portability using those. Performance portability was determined by: a) the ability to run a single application source code on multiple advanced architectures, b) comparing runtime performance between \native" and \portable" implementations, and c) the degree to which these abstractions can improve programmer productivity by allowing non-portable implementation details to be hidden from the application developer. This report captures the work that was completed for this milestone, and outlines future co-design work to be performed by application developers, programming environment developers, compiler writers, and hardware vendors.

97 MATHEMATICS AND COMPUTING↗

Computer Security Training

Computers and the internet have changed our lives for the good in many ways, but with change comes risk. In a nuclear regime, risk must be managed appropriately, and to do so, personnel must be properly trained. There are multiple ways to train personnel; however, to properly engage learners and have the key principles transferred to their work environment within their computer security programs, there are two main instructional strategies that should be used. One is for basics concepts and principles while the other is for advanced concepts that is meant to be taken away and applied in their work environment.

Training, computer security, nuclear security, ins↗

Advancing Fissile Materials Production Modeling with Adaptive Computing Environment and Simulations (ACES)

The Department of Energy’s National Nuclear Security Administration (DOE/NNSA) provides advanced capabilities to simulate the uranium enrichment process to support international negotiations on the peaceful use of nuclear energy. Uranium isotope separation centrifuges connected in a cascade configuration can produce the low-enriched uranium needed for nuclear power. However, those same centrifuges connected in a different configuration can also produce highly enriched uranium for nuclear weapons. Having the capability to assess cascade operations and identify nefarious activities promotes the peaceful uses of nuclear energy while restricting nuclear weapons proliferation. DNN R&D's Nonproliferation Stewardship Program Adaptive Computing Environment and Simulations (ACES) project is creating a modern, sustainable ecosystem of physics-based models and data-analytics tools that enables analysts to model uranium enrichment systems, simulate operational scenarios, and apply various policy options to explore potential outcomes.

07 ISOTOPE AND RADIATION SOURCES↗

2021 Supercomputer Institute Outbrief [Slides]

An ideal early career candidate for the HPC division is one who has a bachelor’s degree in a related field and experience with concepts of high performance computing. Most programs do not provide a good background on the systems side of HPC in their undergraduate curricula. We are competing for the same candidates that large tech companies are interested in and recruiting into a field that isn’t on the radar of many undergrads.

97 MATHEMATICS AND COMPUTING↗

DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio computational chemistry program that provides simple and customized tools for developing quantum chemistry codes. It supports the DeePHF and DeePKS methods. In addition to explaining the details in the methodology and the software, we also provide an example of developing a chemically accurate model for water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Final Report A Multi-Language Environment For Programmable Code Optimization and Empirical Tuning

This report summarizes our effort and results of building an integrated optimization environment to effectively combine the programmable control and the empirical tuning of source-to-source compiler optimizations within the framework of multiple existing languages, specifically C, C++, and Fortran. The environment contains two main components: the ROSE analysis engine, which is based on the ROSE C/C++/Fortran2003 source-to-source compiler developed by Co-PI Dr.Quinlan et. al at DOE/LLNL, and the POET transformation engine, which is based on an interpreted program transformation language developed by Dr. Yi at University of Texas at San Antonio (UTSA). The ROSE analysis engine performs advanced compiler analysis, identifies profitable code transformations, and then produces output in POET, a language designed to provide programmable control of compiler optimizations to application developers and to support the parameterization of architecture-sensitive optimizations so that their configurations can be empirically tuned later. This POET output can then be ported to different machines together with the user application, where a POET-based search engine empirically reconfigures the parameterized optimizations until satisfactory performance is found. Computational specialists can write POET scripts to directly control the optimization of their code. Application developers can interact with ROSE to obtain optimization feedback as well as provide domain-specific knowledge and high-level optimization strategies. The optimization environment is expected to support different levels of automation and programmer intervention, from fully-automated tuning to semi-automated development and to manual programmable control.

97 MATHEMATICS AND COMPUTING↗

Tailoring Carbide Dispersed Steels: A Path to Increased Strength and Hydrogen Tolerance

The use of transition metal carbides is reported for use as a hydrogen trapping mechanism for ferritic and austenitic steel materials. The program combined computational modeling and simulations to guide experiments towards candidate metal carbide traps, both for interfacial and interior trapping. It was found that interfacial trapping is less effective than interior trapping, with the group IVB transition metal carbides being the most effect internal traps with a loss of carbon. The sub-stoichiometric rocksalt structure accommodate the hydrogen atoms in its octahedral interstices. Using percolation theory, carbon loss of approximately 25% or more was sufficient to ensure an interconnected network of vacancies for such trapping from the surface to the internal sites within the carbide. Using this as a guide, the program developed a means to provide a uniform dispersion of ZrC nanoparticles with either Fe or 304L micron-scale powders which was then consolidated by direct current sintering. Electrolytic hydrogen diffusivity studies confirmed the reduction of hydrogen diffusion in the matrix with increasing ZrC content, which was a linear response over the sample range studied (0.01 to 1.0 wt.%). The consolidated material was micro-tensile tested in either a non-hydrogen or hydrogen charge condition and compared to a control with no carbides. Additions up to 0.05 wt.% ZrC increased the yield strength with no loss in ductility in either the non-hydrogen or hydrogen tested condition. ZrC concentrations above this amount further increased the yield strength at the expense of ductility. While these samples had a lower absolute ductility value prior to failure, the relative change in ductility between the non-hydrogen and hydrogen charge states was less for the carbides than that of the control. Metal-rich ZrC nanoparticles were fabricated through a conformal coating process yielding ZrC0.66 particles that were then incorporated into a metal matrix. Notch fatigue testing in a hydrogen environment was conducted where the number of cycles to failure was found to be less in the control than that of the carbide addition. However, the spread in experimental data and the number of samples tested limits a conclusive outcome based on defects noticed in the gauge section of all the powder processed samples. The collective outcomes of this report provide further insight into the mechanisms by which carbides act as hydrogen traps; a means to process such carbides through powder metallurgy; and their associated mechanical performance in either a non-hydrogen or hydrogen-charged condition.

08 HYDROGEN↗

Scaling the SciDAC QuantOm Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by combining the input from theoretical and experimental nuclear physics into a single, composable workflow. The optimization itself (I.e. fitting the experimental data with theoretical predictions) is carried out by a machine / deep learning algorithm. The size of the acquired DIS data as well as the complexity of the workflow itself require that the analysis is performed across multiple GPUs on high performance computing systems, such as Polaris at Argonne National Laboratory. This presentation discusses the novelties and challenges that came along with parallelizing this workflow. Recent results are compared to common distributed training techniques.

Lersch, Daniel↗

White Box Access to Quantum Testbeds for Co-Design

At Lawrence Livermore National Laboratory (LLNL), we operate and maintain the Quantum Device and Integration Testbed (QuDIT) facility, a small quantum testbed that supports about 10 active research teams (including our own) and over 50 internal and external collaborators. This testbed is designed to give remote white box access to users for research, training, and outreach. A guiding principle behind the development of our testbed infrastructure, software and user interfaces is to empower users to perform experiments at the cutting edge of quantum information science at any level of abstraction, from materials studies, device physics and control and characterization techniques to algorithm development and quantum operating system design. Our testbed targets a multilevel quantum system (qudit) to expand the accessible Hilbert space of a simple-to-manufacture quantum device and focuses on quantum simulation, typically implemented through custom gates designed with quantum optimal control methods, rather than on a universal computing framework with a fixed gate set. We leverage the Lab’s high-performance computing (HPC) program and related expertise to simulate quantum systems, develop hybrid algorithms, and generate gates optimized for given simulations. Additionally, we have adopted a co-design philosophy from the HPC community in designing new hardware, so that the systems we develop are optimized for the specific physics simulations we plan to use them for.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Storage Systems and Input/Output: Organizing, Storing, and Accessing Data for Scientific Discovery. Report for the DOE ASCR Workshop on Storage Systems and I/O. [Full Workshop Report]

In September, 2018, the Department of Energy, Office of Science, Advanced Scientific Computing Research Program convened a workshop to identify key challenges and define research directions that will advance the field of storage systems and I/O over the next 5–7 years. The workshop concluded that addressing these combined challenges and opportunities requires tools and techniques that greatly extend traditional approaches and require new research directions. Key research opportunities were identified.

97 MATHEMATICS AND COMPUTING↗

Technical Characterization and Benefit Evaluation of 5G-Enabled Grid Data Transport and Applications

This report summarizes the Year 1 work of Pacific Northwest National Laboratory’s (PNNL’s) 5G Fabricated Resource and Asset Management Encompassment for energy infrastructure (Energy FRAME) project funded by the Department of Energy Office of Science’s Advanced Scientific Computing Research Program. 5G is a breakthrough technology that enables a fully mobile and connected society, and a 5G-enabled digital continuum will be one of the critical foundations for a clean energy economy and grid modernization. In collaboration with PNNL’s Advanced Wireless Communication team and Center for Advanced Technology Evaluation team, the project team has been evaluating the system performance of 5G testbeds in the PNNL 5G Innovation Studio, and has formulated a co-simulation test case of power system transmission, distribution, and communication (T&D&C) networks considering 5G technology and high penetration of distributed energy resources. The methodology developed in the 5G Energy FRAME project can be customized to fit different future grid scenarios to evaluate multiple (dynamic) configurations (computing, sensing, communication, environment) for different stakeholders. In summary, our main technical highlights in project Year 1 are as follows: 1) Technical characterization of 5G standalone architectures, 2) Formulation of co-simulation test case of T&D&C networks embedded with 5G, 3) Initial benefit evaluation of 5G communication platform for grid use cases, and 4) Additional extended discussions on edge computing, artificial intelligence and machine learning, and high-performance computing and cloud computing adoptions. In addition, a collection of system performance data is shared through the publicly available weblink, https://www.pnnl.gov/projects/5g-energy-frame/publications

24 POWER TRANSMISSION AND DISTRIBUTION↗

Non-contact rapid reader system for reflective particle tags

A reflective particle tag reader system includes a read head assembly having a camera, illuminators, and a rigid frame portion for supporting the camera and the illuminators. The illuminators illuminate a focal point located opposite the camera where a reflective particle tag is placed. A computer in data communication with the camera receives and store images of the reflective particle tag that are acquired by the camera. The computer is programmed to process video images and to quantify a positional alignment parameter and an angular alignment parameter of the reader with respect to the reflective particle tag. A rapid burst of image frames is obtained in response to the positional alignment and the angular alignment parameters being within a predetermined tolerance and identity of the reflective tag is established between a first image set and a second image set.

42 ENGINEERING↗

Extension of the sasCIF format and its applications for data processing and deposition

Recent advances in small-angle scattering (SAS) experimental facilities and data analysis methods have prompted a dramatic increase in the number of users and of projects conducted, causing an upsurge in the number of objects studied, experimental data available and structural models generated. To organize the data and models and make them accessible to the community, the Task Forces on SAS and hybrid methods for the International Union of Crystallography and the Worldwide Protein Data Bank envisage developing a federated approach to SAS data and model archiving. Within the framework of this approach, the existing databases may exchange information and provide independent but synchronized entries to users. At present, ways of exchanging information between the various SAS databases are not established, leading to possible duplication and incompatibility of entries, and limiting the opportunities for data-driven research for SAS users. In this work, a solution is developed to resolve these issues and provide a universal exchange format for the community, based on the use of the widely adopted crystallographic information framework (CIF). The previous version of the sasCIF format, implemented as an extension of the core CIF dictionary, has been available since 2000 to facilitate SAS data exchange between laboratories. The sasCIF format has now been extended to describe comprehensively the necessary experimental information, results and models, including relevant metadata for SAS data analysis and for deposition into a database. Processing tools for these files ( sasCIFtools ) have been developed, and these are available both as standalone open-source programs and integrated into the SAS Biological Data Bank, allowing the export and import of data entries as sasCIF files. Software modules to save the relevant information directly from beamline data-processing pipelines in sasCIF format are also developed. Lastly, this update of sasCIF and the relevant tools are an important step in the standardization of the way SAS data are presented and exchanged, to make the results easily accessible to users and to promote further the application of SAS in the structural biology community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗