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DOE OSTI2021

GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering

The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X-ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA-based MTIP algorithm implementation outperforms the CPU-based version by an order of magnitude. Furthermore, the Heterogeneous-Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1982

Comparison of VLBI, TV and traveling clock techniques for time transfer

A three part experiment was conducted to develop and compare time transfer techniques. The experiment consisted of (1) a very long baseline interferometer (VLBI), (2) a high precision portable clock time transfer system between the two sites, and (3) a television time transfer. A comparison of the VLBI and traveling clock shows each technique can perform satisfactorily at the five nsec level. There was a systematic offset of 59 nsec between the two methods, which we attributed to a difference in epochs between VLBI formatter and station clock. The VLBI method had an internal random error of one nsec at the three sigma level for a two day period. Thus, the Mark II system performed well, and VLBI shows promise of being an accurate method of time transfer. The TV system, which had technical problems during the experiment, transferred time with a random error of about 50 nsec.

Spencer, J. H.↗

NASA NTRS1992

Optical pattern recognition III; Proceedings of the Meeting, Orlando, FL, Apr. 21, 22, 1992

Consideration is given to transitioning of optical processing into systems (TOPS), optical correlator hardware, phase-only optical correlation filters, optical distortion-invariant correlation filters, and optical neural networks. Particular attention is given to a test target for optical correlators, a TOPS electronic warfare channelizer program, a portable video-rate optical correlator, a joint transform correlator employing electron trapping materials, a novelty filtered optical correlator using a photorefractive crystal, a comparison of correlation performance of smart ternary phase-amplitude filters with gray-scale and binary input scenes, real-time distortion-tolerant composite filters for automatic target identification, landscaping the correlation surface, fast designing of a circular harmonic filter using simulated annealing, feature-based correlation filters for distortion invariance, automatic target recognition using a feature-based optical neural network, and a holographic inner-product processor for pattern recognition.

Casasent, David P.↗

NASA NTRS2015

Humanoid Flight Metabolic Simulator Project

NASA's Evolvable Mars Campaign (EMC) has identified several areas of technology that will require significant improvements in terms of performance, capacity, and efficiency, in order to make a manned mission to Mars possible. These include crew vehicle Environmental Control and Life Support System (ECLSS), EVA suit Portable Life Support System (PLSS) and Information Systems, autonomous environmental monitoring, radiation exposure monitoring and protection, and vehicle thermal control systems (TCS). (MADMACS) in a Suit can be configured to simulate human metabolism, consuming crew resources (oxygen) in the process. In addition to providing support for testing Life Support on unmanned flights, MADMACS will also support testing of suit thermal controls, and monitor radiation exposure, body zone temperatures, moisture, and loads.

Ross, Stuart↗

NASA NTRS2017

Optical Testing Using Portable Laser Coordinate Measuring Instruments

High precision, portable coordinate measuring instruments (CMI) such as laser radars (LR) and laser trackers (LT) have been used for optical system alignment and integration. The LRs ability to perform a non-contact scan of surfaces was previously utilized to characterize large spherical and aspheric mirrors. In this paper, we explore the use of a CMI as an accurate, fast, robust, and non-contact tool for prescription characterization of powered optical surfaces. Using Nikons MV-224350 LR and Leicas Absolute Tracker AT401402 instruments, proof of concept measurements were performed to characterize a variety of optical components by measuring the actual and apparent, or equivalently the direct and through (DT), coordinates of calibrated metrology targets. Custom macros in metrology software and other data reduction code were developed to compute surface-ray intercepts and surface slopes from the DT shots. The calculated data is fit to an aspheric surface formula to obtain the optimum prescription. The results were compared to the nominal parameters and were crosschecked using LR scans or other approaches. We discuss potential applications across the fields of optical component fabrication and system alignment and testing.

Khreishi, M.↗

NASA NTRS2017

Development Specification for RV-346/348 Positive Pressure Relief Valves (PPRV)

This specification establishes the requirements for design, performance, safety, testing, and manufacture of the RV-346 and RV-348, Positive Pressure Relief Valve (PPRV) as part of the Advanced Extravehicular Mobility Unit (EMU)(AEMU) Portable Life Support System (PLSS). The RV-346 serves as the Positive Pressure Relief Valve (PPRV), and the RV-348 serves as the Secondary Positive Pressure Relief Valve (SPPRV).

PPR↗

DOE OSTI2018

Final Technical Report: Affordable, High-Performance, Intermediate Temperature Solid Oxide Fuel Cells

In this project, we improved the power output and voltage efficiency of our intermediate temperature solid oxide fuel cells (IT-SOFCs) with a focus on ~600 °C operation. At these temperatures and with the increased power density (i.e., fewer cells for same power output), the stack cost should be greatly reduced while extending durability. Most SOFC stacks operate at temperatures greater than 800 °C. This can greatly increase the cost of the system (stacks and BOP) as well as maintenance costs since the most common degradation mechanisms are thermally driven. Our approach uses no platinum group metal (PGM) materials and the lower operating temperature allows use of simple stainless steel interconnects and commercial off-the-shelf gaskets in the stack. Furthermore, for combined heating and power (CHP) applications the stack exhaust still provides “high quality” waste heat that can be recovered and used in a chiller or boiler. The anticipated performance, durability, and resulting cost improvements (< $700/kWe) will also move us closer to reaching the full potential of this technology for distributed generation (DG) and residential/commercial CHP. This includes eventual extension to cleaner, more efficient portable generators, auxiliary power units (APUs), and range extenders for transportation. The research added to the understanding of the area investigated by exploring various methods for increasing power density (Watts/square centimeter of active area in each cell) and increasing cell efficiency (increasing the open circuit voltage, or cell voltage with zero external electrical current). The results from this work demonstrated an optimized cell that had greater than 1 W/cm2 at 600 °C and greater than 1.6 W/cm2 at 650 °C. This was demonstrated in large format sizes using both 5 cm by 5 cm and 10 cm by 10 cm cells. Furthermore, this work demonstrated that high stability (no degradation over > 500 hours) can be achieved together with high performance in large format cells as large as 10 cm by 10 cm when operated at ~600 °C. The project culminated in the demonstration of a 12-cell stack using the porous anode-based SOFC technology.

03 NATURAL GAS↗

DOE OSTI2018

Evaluation of Repurposing Archetypal Preventive Radiological/Nuclear Detectors to the Consequence Management Mission

In the first hours or days after an unplanned release of radioactive material to the environment, the radiation detection instruments most widely available to local first responders may be those currently fielded for interdiction missions. This study investigated how such preventative radiological / nuclear detection instruments could perform if repurposed to consequence management missions. A representative sample of three archetypes (body-worn, human carried, and other/large detection volume) encompassed six categories: personal radiation detector, extended range personal radiation detector, personal emergency radiation detector, radio-isotope identification device, human portable detector/backpack, and vehicle mounted large detection volume. Overall 19 models of equipment were included in the study. Laboratory evaluations were designed to assess the capabilities of the instruments in four consequence management missions: exposure rate, integrated exposure, radiation survey, and contamination screening. As applicable, the evaluations included measurement of exposure rate, integrated exposure, overrange response, and angular response. The results were compared to benchmarks from the American National Standards Institute ANSI N42.49A. The performance of the instruments for initial screening for contamination was assessed by an automated radioactive source moving past the detectors at various speeds and distances. The results demonstrate that if the equipment is used in accordance with the mission analysis and categories, and within the original equipment manufacturer specifications, it is possible to achieve sufficient accuracy to estimate and document doses to responders, plan entries into contaminated areas, detect contamination, and protect the public, until such time as outside resources arrive with sufficient numbers of standard health physics instruments and personnel dosimetry to replace the preventative radiological / nuclear detection instruments. Finally, this evaluation campaign was conducted to complement the National Council on Radiation Protection and Measurements Report-179 on Guidance for Emergency Response Dosimetry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2003

Review of the High Performance Antiproton Trap (HiPAT) Experiment

Many space propulsion concepts exist that use matter-antimatter reactions. Current antiproton production rates are enough to conduct proof-of-principle evaluation of these concepts. One enabling technology for such experiments is portable storage of low energy antiprotons, to transport antiprotons to experimental facilities. To address this need, HiPAT is being developed, with a design goal of containing 10(exp 12) particles for up to 18 days. HiPAT is a Penning-Malmberg trap with a 4 Tesla superconductor, 20kV electrodes, radio frequency (RF) network, and 10(exp -13) Torr vacuum. 'Normal' matter is being used to evaluate the system. An electron beam ionizes background gas in situ, and particle beams are captured dynamically. The experiment examines ion storage lifetimes, RF plasma diagnostics, charge exchange with background gases, and dynamic ion beam capture.

Martin, James J.↗

DOE OSTI2015

High Energy Performance Tests of Large Volume LaBr{sub 3}:Ce Detector

High energy prompt gamma ray tests of a large volume cylindrical 100 mm x 100 mm (height x diameter) LaBr{sub 3}:Ce detector were carried out using a portable neutron generator-based Prompt Gamma Neutron Activation Analysis (PGNAA) setup. In this study prompt gamma-rays yield were measured from water samples contaminated with toxic elements such nickel, chromium and mercury compounds with gamma ray energies up to 10 MeV. The experimental yield of prompt gamma-rays from toxic elements were compared with the results of Monte Carlo calculations. In spite of its higher intrinsic background due to its larger volume, an excellent agreement between the experimental and calculated yields of high energy gamma-rays from Ni, Cr and Hg samples has been achieved for the large volume LaBr{sub 3}:Ce detector. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

SU-E-T-112: An OpenCL-Based Cross-Platform Monte Carlo Dose Engine (oclMC) for Coupled Photon-Electron Transport

Purpose: Low computational efficiency of Monte Carlo (MC) dose calculation impedes its clinical applications. Although a number of MC dose packages have been developed over the past few years, enabling fast MC dose calculations, most of these packages were developed under NVidia’s CUDA environment. This limited their code portability to other platforms, hindering the introduction of GPU-based MC dose engines to clinical practice. To solve this problem, we developed a cross-platform fast MC dose engine named oclMC under OpenCL environment for external photon and electron radiotherapy. Methods: Coupled photon-electron simulation was implemented with standard analogue simulation scheme for photon transport and Class II condensed history scheme for electron transport. We tested the accuracy and efficiency of oclMC by comparing the doses calculated using oclMC and gDPM, a previously developed GPU-based MC code on NVidia GPU platform, for a 15MeV electron beam and a 6MV photon beam in a homogenous water phantom, a water-bone-lung-water slab phantom and a half-slab phantom. We also tested code portability of oclMC on different devices, including an NVidia GPU, two AMD GPUs and an Intel CPU. Results: Satisfactory agreements were observed in all photon and electron cases, with ∼0.48%–0.53% average dose differences at regions within 10% isodose line for electron beam cases and ∼0.15%–0.17% for photon beam cases. It took oclMC 3–4 sec to perform transport simulation for electron beam on NVidia Titan GPU and 35–51 sec for photon beam, both with ∼0.5% statistical uncertainty. The computation was 6%–17% slower than gDPM due to the differences in both physics model and development environment, which is considered not significant for clinical applications. In terms of code portability, gDPM only runs on NVidia GPUs, while oclMC successfully runs on all the tested devices. Conclusion: oclMC is an accurate and fast MC dose engine. Its high cross-platform portability makes it clinically attractive.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

A CO 2 laser heating system for in situ high pressure-temperature experiments at HPCAT

We present a CO 2 laser heating setup for synchrotron x-ray diffraction inside a diamond anvil cell, situated at HPCAT (Sector 16, Advanced Photon Source, Argonne National Lab, Illinois, USA), which is modular and portable between the HPCAT experiment hutches. Specifically, the system allows direct laser heating of wide bandgap insulating materials to thousands of degrees at static high pressures up to the Mbar regime. Alignment of the focused CO 2 laser spot is performed using a mid-infrared microscope, which addressed past difficulties with aligning the invisible radiation. The implementation of the mid-infrared microscope alongside a mirror pinhole spatial filter system allows precise alignment of the heating laser spot and optical pyrometry measurement location to the x-ray probe. A comparatively large heating spot (~50 μ m) relative to the x-ray beam (<10 μ m) reduces the risk of temperature gradients across the probed area. Each component of the heating system and its diagnostics have been designed with portability in mind and compatibility with the various experimental hutches at the HPCAT beamlines. We present measurements on ZrO 2 at 5.5 GPa which demonstrate the improved room-temperature diffraction data quality afforded by annealing with the CO 2 laser. We also present in situ measurements at 5.5 GPa up to 2800 K in which we do not observe the postulated fluorite ZrO 2 structure, in agreement with recent findings.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

The HPC Container Experience on the Summit Supercomputer

Containers are seeing widespread use in the world of High Performance Computing, with many HPC Centers either providing their own containerization solution or adopting existing ones like Singularity and Apptainer. The demand for containerization options come from users who want to take advantage of the portability and reproducibility containers can provide, as well as being able to build and use applications that are only distributed in container form or are otherwise unsuited to natively run in an HPC environment. The users served by the Oak Ridge Leadership Computing Facility are no exception. We go over the past and current containerization offerings at the Oak Ridge Leadership Computing Facility, mainly focusing on the Summit supercomputer. We arrive at using a combination of Podman and Singularity to allow users to build and run containers directly on Summit, without requiring external resources or hardware for any step of the process. We look at a couple of projects running on Summit that greatly benefited from being able to use containers on Summit. And we compare benchmarks running natively and in containers on Summit at different scales, observing minimal performance difference and consistent behavior across all tests.

Abraham, Subil↗

DOE OSTI2024

ChatBLAS: The First AI-Generated and Portable BLAS Library

We present ChatBLAS, the first AI-generated and portable Basic Linear Algebra Subprograms (BLAS) library on different CPU/GPU configurations. The purpose of this study is (i) to evaluate the capabilities of current large language models (LLMs) to generate a portable and HPC library for BLAS operations and (ii) to define the fundamental practices and criteria to interact with LLMs for HPC targets to elevate the trustworthiness and performance levels of the AI-generated HPC codes. The generated C/C++ codes must be highly optimized using device-specific solutions to reach high levels of performance. Additionally, these codes are very algorithm-dependent, thereby adding an extra dimension of complexity to this study. We used OpenAI’s LLM ChatGPT and focused on vector-vector BLAS level-1 operations. ChatBLAS can generate functional and correct codes, achieving high-trustworthiness levels, and can compete or even provide better performance against vendor libraries.

Valero Lara, Pedro↗

DOE OSTI2022

PETSc/TAO Users Manual: Revision 3.18

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.20)

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1981

USNO GPS program

Initial test results indicated that the Global Positioning System/Time Transfer Unit (GPS/TTU) performed well within the + or - 100 nanosecond range required by the original system specification. Subsequent testing involved the verification of GPS time at the master control site via portable clocks and the acquisition and tracking of as many passes of the space vehicles currently in operation as possible. A description and discussion of the testing, system modifications, test results obtained, and an evaluation of both GPS and the GPS/TTU are presented.

Putkovich, K.↗