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At least 685 records · Page 38

Extracting SIMD Parallelism from Recursive Task-Parallel Programs

The pursuit of computational efficiency has led to the proliferation of throughput-oriented hardware, from GPUs to increasingly wide vector units on commodity processors and accelerators. This hardware is designed to efficiently execute data-parallel computations in a vectorized manner. However, many algorithms are more naturally expressed as divide-and-conquer, recursive, task-parallel computations. In the absence of data parallelism, it seems that such algorithms are not well suited to throughput-oriented architectures. This paper presents a set of novel code transformations that expose the data parallelism latent in recursive, task- parallel programs. These transformations facilitate straightforward vectorization of task-parallel programs on commodity hardware. We also present scheduling policies that maintain high utilization of vector resources while limiting space usage. Across several task-parallel benchmarks, we demonstrate both efficient vector resource utilization and substantial speedup on chips using Intel’s SSE4.2 vector units, as well as accelerators using Intel’s AVX512 units. We then show through rigorous sampling that, in practice, our vectorization techniques are effective for a much larger class of programs.

Recursive Programs, task parallelism, vectorizatio↗

ASCR Cybersecurity for Scientific Computing Integrity - Research Pathways and Ideas Workshop

At the request of the U.S. Department of Energy's (DOE) Office of Science (SC) Advanced Scientific Computing Research (ASCR) program office, a workshop was held June 2-3, 2015, in Gaithersburg, MD, to identify potential long term (10 to +20 year) cybersecurity fundamental basic research and development challenges, strategies and roadmap facing future high performance computing (HPC), networks, data centers, and extreme-scale scientific user facilities. This workshop was a follow-on to the workshop held January 7-9, 2015, in Rockville, MD, that examined higher level ideas about scientific computing integrity specific to the mission of the DOE Office of Science. Issues included research computation and simulation that takes place on ASCR computing facilities and networks, as well as network-connected scientific instruments, such as those run by various DOE Office of Science programs. Workshop participants included researchers and operational staff from DOE national laboratories, as well as academic researchers and industry experts. Participants were selected based on the submission of abstracts relating to the topics discussed in the previous workshop report [1] and also from other ASCR reports, including "Abstract Machine Models and Proxy Architectures for Exascale Computing" [27], the DOE "Preliminary Conceptual Design for an Exascale Computing Initiative" [28], and the January 2015 machine learning workshop [29]. The workshop was also attended by several observers from DOE and other government agencies. The workshop was divided into three topic areas: (1) Trustworthy Supercomputing, (2) Extreme-Scale Data, Knowledge, and Analytics for Understanding and Improving Cybersecurity, and (3) Trust within High-end Networking and Data Centers. Participants were divided into three corresponding teams based on the category of their abstracts. The workshop began with a series of talks from the program manager and workshop chair, followed by the leaders for each of the three topics and a representative of each of the four major DOE Office of Science Advanced Scientific Computing Research Facilities: the Argonne Leadership Computing Facility (ALCF), the Energy Sciences Network (ESnet), the National Energy Research Scientific Computing Center (NERSC), and the Oak Ridge Leadership Computing Facility (OLCF). The rest of the workshop consisted of topical breakout discussions and focused writing periods that produced much of this report.

97 MATHEMATICS AND COMPUTING↗

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed

97 MATHEMATICS AND COMPUTING↗

Classical-Quantum Algorithm for Solving Stochastic Programs

Stochastic programming provides a rigorous mathematical framework for making decisions under uncertainty in a risk-aware manner. Two-stage stochastic programming is, perhaps, the simplest form of this framework. Here the first-stage variables represent decisions that must be made "here and now" in the face of uncertainty, while the second-stage variables are decisions made after uncertain events. However, the broad adoption of stochastic programming has been hindered by computational challenges caused by the two-stage stochastic programming formulation which requires solving an ensemble of optimization problems. Using quantum amplitude estimation (QAE), quantum computers have shown the theoretic ability to compute expectations with Monte-Carlo methods with quadratically fewer samples than classical methods. In this work, we present a quantum algorithm for computing the expectation term using QAE for given first-stage decisions. Further, we detail methods of computing gradient information from the quantum calculation enabling the application of classical gradient-based optimization techniques. The result is a classical-quantum hybrid method of solving two-stage stochastic programs. These techniques are demonstrated with computational experiments based an engineering optimization problem.

97 MATHEMATICS AND COMPUTING↗

eXascale PRogramming Environment and System Software (XPRESS)

Exascale systems, with a thousand times the compute capacity of today’s leading edge petascale computers, are expected to emerge during the next decade. Their software systems will need to facilitate the exploitation of exceptional amounts of concurrency in applications, and ensure that jobs continue to run despite the occurrence of system failures and other kinds of hard and soft errors. Adapting computations at runtime to cope with changes in the execution environment, as well as to improve power and performance characteristics, is likely to become the norm. As a result, considerable innovation is required to develop system support to meet the needs of future computing platforms. The XPRESS project aims to develop and prototype a revolutionary software system for extreme-­scale computing for both exascale and strong­scaled problems. The XPRESS collaborative research project will advance the state-­of-­the-­art in high performance computing and enable exascale computing for current and future DOE mission-­critical applications and supporting systems. The goals of the XPRESS research project are to: A. enable exascale performance capability for DOE applications, both current and future, B. develop and deliver a practical computing system software X-­stack, OpenX, for future practical DOE exascale computing systems, and C. provide programming methods and environments for effective means of expressing application and system software for portable exascale system execution.

97 MATHEMATICS AND COMPUTING↗

FLIT: A Generic Fortran Library based on Interfaces and Templates

This Fortran code consists of multiple modules with a focus on simplifying array operations, image processing, and numerical computation especially for computational geophysics applications. We intend to use this code to demonstrate the application and usefulness of Fortran interface and templates for generic programming, especially for computational geophysics and seismology applications. The code has several notable features. Firstly, it is based on a modularized structure, where each module contains multiple functions but with a focus of functionality. Secondly, it heavily uses interfaces and templates for improving the genericness and convenience of the resulting code, where a same function interface can enclose a group of functions that perform the same functionality but with inputs/output variables of different data types. Thirdly, it includes a variety of generic functions with an emphasis on array operations, such as rotation, flipping, cropping, padding, fast Fourier transform, Gaussian blurring, interpolation, and so on. We name this package FLIP – a generic Fortran Library based on Interfaces and Templates.

Gao, Kai↗

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. We could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.

97 MATHEMATICS AND COMPUTING↗

New directions for surrogate models and differentiable programming for High Energy Physics detector simulation

The computational cost for high energy physics detector simulation in future experimental facilities is going to exceed the current available resources. To overcome this challenge, new ideas on surrogate models using machine learning methods are being explored to replace computationally expensive components. Additionally, differentiable programming has been proposed as a complementary approach, providing controllable and scalable simulation routines. In this document, new and ongoing efforts for surrogate models and differential programming applied to detector simulation are discussed in the context of the 2021 Particle Physics Community Planning Exercise (`Snowmass').

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

System and method for managing electrical components for energy usage

A system for managing performance of one or more electrical components in real-time includes one or more sensors to provide working conditions of one or more energy consuming devices. The system further includes one or more actuators coupled to and configured to control the one or more energy consuming devices. Additionally, the system includes a computing device in electrical communication with the one or more sensors and the one or more actuators. The system also includes a database capable of retaining an instruction program for the computing device. The computing device includes a processor that is configured to receive data from the one or more sensors, analyze data from the one or more sensors, and execute the instruction program received from the database in order to optimize operation of the one or more energy consuming devices based on one or more criteria.

Chen, Jie↗

Can the United States Maintain Its Leadership in High-Performance Computing? - A report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR Office

The United States (U.S.) is no longer the unambiguous leader in the vitally important field of high performance computing (HPC). Japan, the European Union (EU), and China have fielded systems that are on par with our fastest supercomputers. The supply chain for everything from semiconductors to scientific software is globally distributed. Yet our economic future and security depend critically on our ability to innovate faster than our competitors, and the speed of innovation depends increasingly on large-scale computational science and engineering and thus HPC. How should the United States respond to this challenge? This report seeks to initiate a new and potentially transformative national discussion on this vital question. The Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR) program is well-positioned to make informed, targeted decisions about where the United States should cooperate and where it should compete in the global market for scientific exploration and discovery. By setting its sights on problems critical to our nation and the world, by establishing productive new collaborations, and by making strategic investments, ASCR can restore and maintain U.S. scientific leadership in the critical areas described in this report while strengthening our research infrastructure and training a large, diverse cohort of scientists. In doing so, ASCR and its scientists will pave the way for a secure and prosperous future for America. For more than 30 years, the ASCR program has provided the HPC and networking capabilities and expertise needed to support DOE’s mission to advance the national, economic, and energy security of the United States. The program now faces the challenge of developing and deploying the next generation of HPC systems and technologies, as well as supporting the application of HPC and artificial intelligence (AI) technologies to a wide range of scientific and engineering research problems. Through its research and development efforts, the ASCR program must also advance the state of the art in HPC and accelerate the pace of scientific discovery and technological innovation. Fulfilling this promise will require significantly increased investments, as well as innovative policies and programs. This subcommittee is aware that we are making recommendations and calls for action at a time when federal resources are limited. We understand that a wide range of competing priorities must be balanced by the nation’s leaders and that there is a need to leverage resources in new ways and seek efficiencies in facilities and operations. However, we must not let these realities limit our imagination or silence our advocacy. The ASCR program is a key part of the U.S. research infrastructure and an important component of economic growth and U.S. competitiveness. ASCR has a responsibility to pursue its mission, including advanced scientific computing, applications of AI technologies, and the required advanced research facilities, with determination and enthusiasm. To fulfill the scientific enterprise’s responsibility to the nation, the ASCR program must not only develop and publish a clear vision with an associated list of goals, priorities, and recommendations but also demonstrate scientific leadership by consistently securing long-term funding. This will allow the program to build on its achievements to date, to realize its ambitious vision, and to make lasting contributions to the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗

Passive heat removal in horizontally oriented micro-HTGRs

There are novel, horizontally oriented high-temperature gas-cooled micro-reactor (HTGR) designs under consideration because of their portability, simplicity, and reliable operation. These features of the micro-HTGR design can meet the fission battery attributes, such as economic, standardize, installed, unattended and reliable. Although there have been HTGR related safety studies, micro-HTGRs when horizontally oriented are expected to exhibit significantly different thermal physics. During the unavailability of helium circulation, the internal reactor core is designed to cool by block-to-block conduction and radiation, and the reactor vessel surface is cooled by the ambient air. This scenario is anticipated during the transport of the micro-HTGR in a shipping container. The conduction and radiation between the prismatic micro-HTGR blocks in the core can be influenced by variances in the thermal contacts. This work investigated the conduction within a simulated horizontal HTGR core. An experimental setup was used to validate a numerical model. The experimental setup consisted of a hexagonal assembly with scaled prismatic blocks placed within a high-temperature vacuum environment. The gaps between the blocks were well controlled and monitored. The experimental setup was designed in such a way that the temperature variation in the axial direction was minimal, such that the experiment could be observed as a 2D (r, ) heat transfer problem. The pressurized tube was equipped with Infra-Red (IR) transparent windows, and an IR camera was used to capture the spatio-temporal temperature evolution in the hexagonal block assembly during the cooldown experiments. The experimental scenario was computationally modeled with a finite element analysis (FEA) program. Once validated, the computational model was used to investigate the impact of gap conductance on overall decay heat removal. Using a conservative estimate for gap conductance value (100 W/m 2 -K) between the prismatic blocks, there is a negligible increase in temperature observed during decay heat generation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Rebooting Computers as Learning Machines

Artificial neural networks could become the technological driver that replaces Moore's law, boosting computers' utlity through a process akin to automatic programming--although physics and computer architecture would are also a factor.

97 MATHEMATICS AND COMPUTING↗

A deterministic discrete ordinates transport proxy application

Kripke is a simple 3D deterministic discrete ordinates (Sn) particle transport code that maintains the computational load and communications pattern of a real transport code. It is intended to be a research tool to explore different data layouts, new programming paradigms and computer architectures.

Source record↗

Validation of transfer map calculation for electrostatic deflectors in the code COSY INFINITY

The code COSY INFINITY uses a beamline coordinate system with a Frenet–Serret frame relative to the reference particle, and calculates differential algebra-valued transfer maps by integrating the ODEs of motion in the respective vector space over a differential algebra (DA). In our work, we described and performed computation of the DA transfer map of an electrostatic spherical deflector in a laboratory coordinate system using two conventional methods: (1) by integrating the ODEs of motion using a numerical integrator and (2) by computing analytically and in closed form the properties of the respective elliptical orbits from Kepler theory. We compared the resulting transfer maps with (3) the DA transfer map of COSY INFINITY’s built-in electrostatic spherical deflector element ESP and (4) the transfer map of the electrostatic spherical deflector computed using the program GIOS, which uses analytic formulas from a paper1 by Hermann Wollnik regarding second-order aberrations. In addition to the electrostatic spherical deflector, we studied an electrostatic cylindrical deflector, where the Kepler theory is not applicable. We computed the DA transfer map by the ODE integration method (1), and we compared it with the transfer maps by (3) COSY INFINITY’s built-in electrostatic cylindrical deflector element ECL and (4) GIOS. The transfer maps of electrostatic spherical and cylindrical deflectors obtained using the direct calculation methods (1) and (2) are in excellent agreement with those computed using (3) COSY INFINITY. On the other hand, we found a significant discrepancy with (4) the program GIOS.

43 PARTICLE ACCELERATORS↗

ASC FY17 Implementation Plan, Rev. 1

The Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, surety, and reliability of the U.S. nuclear stockpile. The SSP uses nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of experimental facilities and programs, and the computational capabilities to support these programs. The Advanced Simulation and Computing Program (ASC) is a cornerstone of the SSP, providing simulation capabilities and computational resources that support annual stockpile assessment and certification, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This requires a balance of resources, including technical staff, hardware, simulation software, and computer science solutions.

97 MATHEMATICS AND COMPUTING↗

2015 Final Reports from the Los Alamos National Laboratory Computational Physics Student Summer Workshop

The two primary purposes of LANL’s Computational Physics Student Summer Workshop are (1) To educate graduate and exceptional undergraduate students in the challenges and applications of computational physics of interest to LANL, and (2) Entice their interest toward those challenges. Computational physics is emerging as a discipline in its own right, combining expertise in mathematics, physics, and computer science. The mathematical aspects focus on numerical methods for solving equations on the computer as well as developing test problems with analytical solutions. The physics aspects are very broad, ranging from low-temperature material modeling to extremely high temperature plasma physics, radiation transport and neutron transport. The computer science issues are concerned with matching numerical algorithms to emerging architectures and maintaining the quality of extremely large codes built to perform multi-physics calculations. Although graduate programs associated with computational physics are emerging, it is apparent that the pool of U.S. citizens in this multi-disciplinary field is relatively small and is typically not focused on the aspects that are of primary interest to LANL. Furthermore, more structured foundations for LANL interaction with universities in computational physics is needed; historically interactions rely heavily on individuals’ personalities and personal contacts. Thus a tertiary purpose of the Summer Workshop is to build an educational network of LANL researchers, university professors, and emerging students to advance the field and LANL’s involvement in it. This report includes both the background for the program and the reports from the students.

36 MATERIALS SCIENCE↗

SIERRA Multimechanics Module: Aria Thermal Theory Manual (Version 4.44)

This document describes the theoretical foundation of thermal analysis in Sierra Mechanics. The SIERRA Multimechanics Module: Aria, henceforth referred to as Aria for brevity, was developed at Sandia National Laboratories under the ASC program, and approximates linear and nonlinear continuum models of heat transfer. Aria uses the SIERRA Framework, which provides data management services commonly required by computational mechanics software, and facilitates the development of coupled, multi-mechanics applications for massively parallel computers. The mathematical models in Aria are based heavily on those of COYOTE, a well-established thermal analysis program that was also developed at Sandia and its ASC code predecessor, Calore. Aria, Calore and COYOTE share a significant body of numerical methods, which are described in detail by Reddy and Gartling. Throughout this document, the terms software and implementation are synonymous with the Aria thermal-fluid analysis computer program.

97 MATHEMATICS AND COMPUTING↗