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Scientific computing

Our research generates a vast amount of data that scientists must gather, store, analyze and interpret. These activities require expertise and the right tools. Fermilab is home to one of the largest tape robotic systems available today, providing more than 800 petabytes of storage capability. The lab is growing the tape facilities to meet expected demands of over 1,000 petabytes of additional data per year by the end of the decade. Fermilab also has the technology and computing power to efficiently pr ocess these data to facilitate scientific discoveries. Our computation al experts work closely with experimenters and the scientific commu - nity at large to provide and facilitate the use of the cutting-edge computing tools necessary for these discoveries.

Fermilab, Fermilab↗

Temporal Coarse Graining for Classical Stochastic Noise in Quantum Systems

Simulations of quantum systems with Hamiltonian classical stochastic noise can be challenging when the noise exhibits temporal correlations over a multitude of time scales, such as for 1/f noise in solid-state quantum information processors. Here we present an approach for simulating Hamiltonian classical stochastic noise that performs temporal coarse-graining by effectively integrating out the high-frequency components of the noise. We focus on the case where the stochastic noise can be expressed as a sum of Ornstein-Uhlenbeck processes. Temporal coarse-graining is then achieved by conditioning the stochastic process on a coarse realization of the noise, expressing the conditioned stochastic process in terms of a sum of smooth, deterministic functions and bridge processes with boundaries fixed at zero, and performing the ensemble average over the bridge processes. For Ornstein-Uhlenbeck processes, the deterministic components capture all dependence on the coarse realization, and the stochastic bridge processes are not only independent but taken from the same distribution with correlators that can be expressed analytically, allowing the associated noise propagators to be precomputed once for all simulations. This combination of noise trajectories on a coarse time grid and ensemble averaging over bridge processes has practical advantages, such as a simple concatenation rule, that we highlight with numerical examples.

Albash, Tameem [Sandia National Lab. (SNL-NM), Alb↗

Characterization of Core from Sanford Underground Research Facility

Computed tomography and special core analysis data associated with the technical report series document Computed Tomography Scanning and Geophysical Measurements of the Enhanced Geothermal Systems (EGS) Collab SURF Core. Paronish, T.; Mackey, P.; Schmitt, R.; Crandall, D.; Moore, J.; Brown, S.; Roggenthen, W.; Schwering, P. C.; Dobson, P. F.; Kneafsey, T. Computed Tomography Scanning and Geophysical Measurements of the Enhanced Geothermal Systems (EGS) Collab SURF Core; DOE.NETL-2021.2866; NETL Technical Report Series; U.S. Department of Energy, National Energy Technology Laboratory: Morgantown, WV, 2022; p 76.

computed tomography↗

Sonic boom research

A computer program for CDC 6600 is developed for the nonlinear sonic boom analysis including the asymmetric effect of lift near the vertical plane of symmetry. The program is written in FORTRAN 4 language. This program carries out the numerical integration of the nonlinear governing equations from the input data at a finite distance from the airplane configuration at a flight altitude to yield the pressure signitude at ground. The required input data and the format for the output are described. A complete program listing and a sample calculation are given.

Zakkay, V.↗

Top-down methodology for human factors research

User computer interaction as a conversation is discussed. The design of user interfaces which depends on viewing communications between a user and the computer as a conversion is presented. This conversation includes inputs to the computer (outputs from the user), outputs from the computer (inputs to the user), and the sequencing in both time and space of those outputs and inputs. The conversation is viewed from the user's side of the conversation. Two languages are modeled: the one with which the user communicates with the computer and the language where communication flows from the computer to the user. Both languages exist on three levels; the semantic, syntactic and lexical. It is suggested that natural languages can also be considered in these terms.

Sibert, J.↗

NASA aerial applications wake interaction research

A computer code has been developed for predicting trajectories of particles released in the wakes of airplanes or helicopters. The code accounts for effects of turbulence, crosswind, propeller slipstream, terrain variations, and plant canopy density on particle trajectories. Comparisons are given between experiments and theory. Applications of the code for spray pattern improvement are illustrated.

Morris, D. J.↗

Advanced simulation and analysis of a geopotential research mission

Computer simulations have been performed for an orbital gradiometer mission to assist in the study of high degree and order gravity field recovery. The simulations were conducted for a satellite in near-circular, frozen orbit at a 160-km altitude using a gravitational field complete to degree and order 360. The mission duration is taken to be 32 days. The simulation provides a set of measurements to assist in the evaluation of techniques developed for the determination of the gravity field. Also, the simulation provides an ephemeris to study available tracking systems to satisfy the orbit determination requirements of the mission.

Schutz, B. E.↗

Fundamentals of Mold Free Casting: Experimental and Computational Studies

Researchers are developing the technology of 'Ballistic Particle Manufacturing' (BPM) in which individual drops are precisely layered onto a substrate, and the drops are deposited so as to prevent splatting. These individual drops will ultimately be combined to form a net-shape, three-dimensional object. Our understanding of controlled drop deposition as applied to BPM is far from complete. Process parameters include the size and temperature of the liquid metal drop, its impact velocity and trajectory, and the condition and temperature of the substrate. Quantitative knowledge of the fluid mechanics and heat transfer of drop deposition and solidification are necessary to fully optimize the manufacturing process and to control the material microstructure of the final part. The object of this study is to examine the dynamics of liquid metal drops as they impinge upon a solid surface and solidify under conditions consistent with BPM (i.e. conditions which produce non-splatting drops). A program of both numerical simulations and experiments will be conducted. Questions this study will address include the following: How do the deformation and solidification of the drop depend on the properties of the fluid drop and the solid substrate? How does the presence of previously deposited drops affect the impingement and solidification process? How does the impingement of the new drop affect already deposited material? How does the cooling rate and solidification of the drops influence the material microstructure?

Tryggvason, Gretar↗

1st Computational Physics School for Fusion Research (2019 CPS-FR)

The rising number of applications of machine learning and computational statistics in fusion energy research requires flexibility in adopting a growing variety of tools. The Computational Physics School for Fusion Research (CPS-FR) aims at providing young researchers with critical skill sets to deal with modern fusion energy research challenges. The School aims at covering essentials of: Computational Statistics, Machine Learning, Deep Learning and optimization methods, Parallel Programming and HPC. As the first edition of the CPS-FR just concluded, this report highlights its main results and summarizes its contents.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A GPU ‐Accelerated 3D Unstructured Mesh Based Particle Tracking Code for Multi‐Species Impurity Transport Simulation in Fusion Tokamaks

ABSTRACT This paper presents the multi‐species global impurity transport capability developed in a GPU‐accelerated fully 3D unstructured mesh‐based code, GITRm, to simultaneously track multiple impurity species and handle interactions of these impurities with mixed‐material surfaces. Different computational approaches to model particle‐surface interaction or surface response have been developed and compared. Sheath electric field is taken into account by employing a fast distance‐to‐boundary calculation, which is carried out in parallel on distributed or partitioned meshes on multiple GPUs without the need for any inter‐process communication during the simulation. Several example cases, including two for the DIII‐D tokamak, that is, one with the SAS‐V divertor and the other with the collector probes, are used to demonstrate the utility of the current multi‐species capability. For the DIII‐D probe case, the capability of GITRm to resolve the spatial distribution of particles in localized regions, such as diagnostic probes, within non‐axisymmetric tokamak geometries is demonstrated. These simulations involve up to 320 million particles and utilize up to 48 GPUs.

Nath, Dhyanjyoti D. [Scientific Computation Resear↗

Support for the Core Research Activities and Studies of the Computer Science and Telecommunications Board (DE-SC0020446 Final Technical Report)

Supported the core operations of the National Academies' Computer Science and Telecommunications Board (CSTB). Helped support planning and conducting of board meetings, identification of priority topics in computer science and other areas of computing and communications technologies, and oversight for CSTB's portfolio of studies and convenings. Activities shaped and overseen included: a workshop on Al for scientific discovery; collaborative work with other Academies units on a study on foundational research gaps and future directions for digital twins; a study on current capabilities, future prospects, and governance of facial recognition technologies, a study on post- exascale computing; a study on fostering responsible computing research, collaborative work with other Academies units on automated research workflows for accelerated scientific discovery; a study on meeting federal cybersecurity workforce needs, and a study of the ecosystem driving information technology innovation.

97 MATHEMATICS AND COMPUTING↗

Technologies for Visualization in Computational Aerosciences

State-of-the-art research in computational aerosciences produces' complex, time-dependent datasets. Simulations can also be multidisciplinary in nature, coupling two or more physical disciplines such as fluid dynamics, structural dynamics, thermodynamics, and acoustics. Many diverse technologies are necessary for visualizing computational aerosciences simulations. This paper describes these technologies and how they contribute to building effective tools for use by domain scientists. These technologies include data management, distributed environments, advanced user interfaces, rapid prototyping environments, parallel computation, and methods to visualize the scalar and vector fields associated with computational aerosciences datasets.

Miceli, Kristina D.↗

TEAM project review, year 1

This note summarizes our research activities within the TEAM project between October 2019 and November 2020, funded by the ASCR Advanced Research in Quantum Computing program. Three research efforts have begun during the review period. The first effort, resulting in the JuQBox software, implemented a novel algorithm for optimal control in closed quantum systems based on symplectic time integration and exact calculations of the gradient of the discretized objective function. In our second effort, resulting in a code called Quandary, we consider the optimal control problem for open quantum systems. Here the evolution of the quantum system is modeled by the Lindblad master equation. In this code, we are considering both the realization of quantum gates as well as the optimal reset problem in which a general mixed quantum state is driven towards its ground state. In our third research effort we have begun the development of computational software for what we call Lindblad learning, i.e. the process of characterizing the equations governing our quantum computing hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Survey of new vector computers: The CRAY 1S from CRAY research; the CYBER 205 from CDC and the parallel computer from ICL - architecture and programming

Problems which can arise with vector and parallel computers are discussed in a user oriented context. Emphasis is placed on the algorithms used and the programming techniques adopted. Three recently developed supercomputers are examined and typical application examples are given in CRAY FORTRAN, CYBER 205 FORTRAN and DAP (distributed array processor) FORTRAN. The systems performance is compared. The addition of parts of two N x N arrays is considered. The influence of the architecture on the algorithms and programming language is demonstrated. Numerical analysis of magnetohydrodynamic differential equations by an explicit difference method is illustrated, showing very good results for all three systems. The prognosis for supercomputer development is assessed.

Gentzsch, W.↗

Advanced flight computers for planetary exploration

Research concerning flight computers for use on interplanetary probes is reviewed. The history of these computers from the Viking mission to the present is outlined. The differences between ground commercial computers and computers for planetary exploration are listed. The development of a computer for the Mariner Mark II comet rendezvous asteroid flyby mission is described. Various aspects of recently developed computer systems are examined, including the Max real time, embedded computer, a hypercube distributed supercomputer, a SAR data processor, a processor for the High Resolution IR Imaging Spectrometer, and a robotic vision multiresolution pyramid machine for processsing images obtained by a Mars Rover.

Stephenson, R. Rhoads↗

Research in progress in applied mathematics, numerical analysis, fluid mechanics, and computer science

This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period October 1, 1993 through March 31, 1994. The major categories of the current ICASE research program are: (1) applied and numerical mathematics, including numerical analysis and algorithm development; (2) theoretical and computational research in fluid mechanics in selected areas of interest to LaRC, including acoustics and combustion; (3) experimental research in transition and turbulence and aerodynamics involving LaRC facilities and scientists; and (4) computer science.

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