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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Programming van der Waals interactions with complex symmetries into microparticles using liquid crystallinity

Asymmetric interactions such as entropic (e.g., encoded by nonspherical shapes) or surface forces (e.g., encoded by patterned surface chemistry or DNA hybridization) provide access to functional states of colloidal matter, but versatile approaches for engineering asymmetric van der Waals interactions have the potential to expand further the palette of materials that can be assembled through such bottom-up processes. We show that polymerization of liquid crystal (LC) emulsions leads to compositionally homogeneous and spherical microparticles that encode van der Waals interactions with complex symmetries (e.g., quadrupolar and dipolar) that reflect the internal organization of the LC. Experiments performed using kinetically controlled probe colloid adsorption and complementary calculations support our conclusion that LC ordering can program van der Waals interactions by ~20 k B T across the surfaces of microparticles. Because diverse LC configurations can be engineered by confinement, these results provide fresh ideas for programming van der Waals interactions for assembly of soft matter.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Program for studying fundamental interactions at the PIK reactor facilities

A research program aimed at studying fundamental interactions by means of ultracold and polarized cold neutrons at the GEK-4-4′ channel of the PIK reactor is presented. The apparatus to be used includes a source of cold neutrons in the heavy-water reflector of the reactor, a source of ultracold neutrons based on superfluid helium and installed in a cold-neutron beam extracted from the GEK-4 channel, and a number of experimental facilities in neutron beams. An experiment devoted to searches for the neutron electric dipole moment and an experiment aimed at a measurement the neutron lifetime with the aid of a large gravitational trap are planned to be performed in a beam of ultracold neutrons. An experiment devoted to measuring neutron-decay asymmetries with the aid of a superconducting solenoid is planned in a beam of cold polarized neutrons from the GEK-4′ channel. The second ultracold-neutron source and an experiment aimed at measuring the neutron lifetime with the aid of a magnetic trap are planned in the neutron-guide system of the GEK-3 channel. In the realms of neutrino physics, an experiment intended for sterile-neutrino searches is designed. The state of affairs around the preparation of the experimental equipment for this program is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A Sequential Quadratic Programming Algorithm for Nonsmooth Problems with Upper- \({\boldsymbol{\mathcal{C}^2}}\) Objective

An optimization algorithm for nonsmooth nonconvex constrained optimization problems with upper- \({\boldsymbol{\mathcal{C}^2}}\) objective functions is proposed and analyzed. Upper- \({\boldsymbol{\mathcal{C}^2}}\) is a weakly concave property that exists in difference of convex (DC) functions and arises naturally in many applications, particularly certain classes of solutions to parametric optimization problems e.g., recourse of stochastic programming and projection onto closed sets. The algorithm can be viewed as an extension of sequential quadratic programming (SQP) to nonsmooth problems with upper- \({\boldsymbol{\mathcal{C}^2}}\) objectives or a simplified bundle method. It is globally convergent with bounded algorithm parameters that are updated with a trust-region criterion. The algorithm handles general smooth constraints through linearization and uses a line search to ensure progress. The potential inconsistencies from the linearization of the constraints are addressed through a penalty method. In conclusion, the capabilities of the algorithm are demonstrated by solving both simple upper- \({\boldsymbol{\mathcal{C}^2}}\) problems and a real-world optimal power flow problem used in current power grid industry practices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Nucleon form factors program with SBS at JLAB

The physics of the nucleon form factors is the basic part of the Jefferson Laboratory program. We review the achievements of the 6-GeV era and the program with the 12- GeV beam with the SBS spectrometer in Hall A, with a focus on the nucleon ground state properties.

Wojtsekhowski, Bogdan B.↗
DOE OSTI2014

Fault Tolerance for OpenSHMEM. In: PGAS '14 Proceedings of the 8th International Conference on Partitioned Global Address Space Programming Models. Article No. 23

On today's supercomputing systems, faults are becoming a norm rather than an exception. Given the complexity required for achieving expected scalability and performance on future systems, this situation is expected to become worse. The systems are expected to function in a nearly constant presence of faults. To be productive on these systems, programming models will require both hardware and software to be resilient to faults. With the growing importance of PGAS programming model and OpenSHMEM, as a part of HPC software stack, a lack of a fault tolerance model may become a liability for its users. Towards this end, in this paper, we discuss the viability of using checkpoint/restart as a fault-tolerance method for OpenSHMEM, propose a selective checkpoint/restart fault-tolerance model, and discuss challenges associated with implementing the proposed model.

Hao, Pengfei↗
DOE OSTI2015

Efficient Execution of Recursive Programs on Commodity Vector Hardware

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.

resursion↗
DOE OSTI2017

Exploiting Vector and Multicore Parallelsim for Recursive, Data- and Task-Parallel Programs

Modern hardware contains parallel execution resources that are well-suited for data-parallelism-vector units-and task parallelism-multicores. However, most work on parallel scheduling focuses on one type of hardware or the other. In this work, we present a scheduling framework that allows for a unified treatment of task- and data-parallelism. Our key insight is an abstraction, task blocks, that uniformly handles data-parallel iterations and task-parallel tasks, allowing them to be scheduled on vector units or executed independently as multicores. Our framework allows us to define schedulers that can dynamically select between executing task- blocks on vector units or multicores. We show that these schedulers are asymptotically optimal, and deliver the maximum amount of parallelism available in computation trees. To evaluate our schedulers, we develop program transformations that can convert mixed data- and task-parallel pro- grams into task block-based programs. Using a prototype instantiation of our scheduling framework, we show that, on an 8-core system, we can simultaneously exploit vector and multicore parallelism to achieve 14×-108× speedup over sequential baselines.

Ren, Bin↗
DOE OSTI2017

Python in the NERSC Exascale Science Applications Program for Data

We describe a new effort at the National Energy Re- search Scientific Computing Center (NERSC) in performance analysis and optimization of scientific Python applications targeting the Intel Xeon Phi (Knights Landing, KNL) many- core architecture. The Python-centered work outlined here is part of a larger effort called the NERSC Exascale Science Applications Program (NESAP) for Data. NESAP for Data focuses on applications that process and analyze high-volume, high-velocity data sets from experimental/observational science (EOS) facilities supported by the US Department of Energy Office of Science. We present three case study applications from NESAP for Data that use Python. These codes vary in terms of “Python purity” from applications developed in pure Python to ones that use Python mainly as a convenience layer for scientists without expertise in lower level programming lan- guages like C, C++ or Fortran. The science case, requirements, constraints, algorithms, and initial performance optimizations for each code are discussed. Our goal with this paper is to contribute to the larger conversation around the role of Python in high-performance computing today and tomorrow, highlighting areas for future work and emerging best practices

Ronaghi, Zahra↗
DOE OSTI2021

Design Considerations for GPU-based Mixed Integer Programming on Parallel Computing Platforms

Mixed Integer Programming (MIP) is a powerful abstraction in combinatorial optimization that finds real-life application across many significant sectors. The recent proliferation of graphical processing unit (GPU)-based accelerated computing architectures in large-scale parallel computing or supercomputing presents new opportunities as well as challenges in the advancement of MIP solver technology to effectively use the new accelerated computing platforms and scale to large parallel systems. Here, we recount the conventional processor-based strategies and focus on configurations where the most promising intersection lies between parallel MIP solver approaches and the specific strengths of accelerated parallel platforms. We note that the best potential lies in solving problems whose individual matrix sizes (of the linear program relaxation) fit entirely within one accelerator's memory and whose branch-and-bound (or branch-and-cut) trees cannot be fully contained within a small number of computational nodes. Additionally, we identify ideal features of computational linear algebra support on GPU accelerators that would help advance this direction of scalable parallel solution of MIP problems on GPU-based accelerated computing architectures.

Perumalla, Kalyan↗
DOE OSTI2023

Performance Evaluation of Heterogeneous GPU Programming Frameworks for Hemodynamic Simulations

Preparing for the deployment of large scientific and engineering codes on upcoming exascale systems with GPU-dense nodes is made challenging by the unprecedented diversity of device architectures and heterogeneous programming models. In this work, we evaluate the process of porting a massively parallel, fluid dynamics code written in CUDA to SYCL, HIP, and Kokkos with a range of backends, using a combination of automated tools and manual tuning. We use a proxy application along with a custom performance model to inform the results and identify additional optimization strategies. At scale performance of the programming model implementations are evaluated on pre-production GPU node architectures for Frontier and Aurora, as well as on current NVIDIA device-based systems Summit and Polaris. Real-world workloads representing 3D blood flow calculations in complex vasculature are assessed. Our analysis highlights critical trade-offs between code performance, portability, and development time.

Martin, Aristotle↗
DOE OSTI2018

Jefferson Lab at 12 GeV: The Science Program

Jefferson Lab’s upgrade of its Continuous Electron Beam Accelerator Facility (CEBAF) has recently been completed. The project involved an upgrade of the accelerator to achieve a maximum beam energy of 12 GeV and the construction of a fourth end station, Experimental Hall D, as well as new detector equipment for two of the three existing halls (A, B, and C). A broad experimental program has been developed to map the nucleon’s intrinsic quark distributions in transverse space and in longitudinal momentum through measurements of deeply exclusive and semi-inclusive processes, and to probe color confinement by studying the spectrum of hadrons with active gluon degrees of freedom in the wave function. Other programs include the forward parton distribution function at large quark momentum fraction χ, the quark and gluon polarized distribution functions, measurements of electromagnetic form factors of the nucleon ground state and of nucleon resonance transitions at short distances, and the exploration of physics beyond the Standard Model in high-precision parity-violating processes and in the search for signals of dark matter. The higher beam energy is also suitable for exploration of quark hadronization properties using the nucleus as a laboratory. This review highlights major areas of hadron and nuclear science that will be the focus of the first 5 years of operation.

3D imaging↗
DOE OSTI2014

Communication Graph Generator for Parallel Programs

Graphator is a collection of relatively simple sequential programs that generate communication graphs/matrices for commonly occurring patterns in parallel programs. Currently, there is support for five communication patterns: two-dimensional 4-point stencil, four-dimensional 8-point stencil, all-to-alls over sub-communicators, random near-neighbor communication, and near-neighbor communication.

Source record↗
DOE OSTI2017

A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents

The GIBS software program is a Grand Canonical Monte Carlo (GCMC) simulation program (written in C++) that can be used for 1) computing the excess chemical potential of ions and the mean activity coefficients of salts in homogeneous electrolyte solutions; and, 2) for computing the distribution of ions around fixed macromolecules such as, nucleic acids and proteins. The solvent can be represented as neutral hard spheres or as a dielectric continuum. The ions are represented as charged hard spheres that can interact via Coulomb, hard-sphere, or Lennard-Jones potentials. In addition to hard-sphere repulsions, the ions can also be made to interact with the solvent hard spheres via short-ranged attractive square-well potentials.

Source record↗
DOE OSTI2014

VinaLC: Parallel Molecular Docking Program

VinaLC is based on a very popular PC-based molecular docking program, AutoDock Vina. The original Vina docking program was modified and parallelized, using an MPI and multithreading hybrid scheme, and potentially can be used in the future on exascale machines, without sacrificing accuracy.

Lightstone, FeliceC.↗
DOE OSTI2024

KLOKKOS: Automated test generation for performance-portable programs

SAND2024-13830O The KLOKKOS project provides a suite of test generation and validation tools to increase maintainability and portability of Kokkos programs. KLOKKOS, a portmanteau of Klee and Kokkos, is developing an automated test generation for performance-portable programs using Clang/low-level virtual machine (LLVM) and formal methods. KLOKKOS is based on several topics in computer science: the development of symbolic and concolic analysis of LLVM and C++ codes, formal semantics and type theory, C++ templates and language features, LLVM compiler infrastructure, and data parallel primitives. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525

SciDAC↗
DOE OSTI2023

Characteristics of Veterans With Depression Who Use the Veterans Choice Program of the Veterans Health Administration

Objective: The Veterans Choice Program (VCP) of the Veterans Health Administration (VHA) allowed eligible veterans to use their benefits with participating providers outside the VHA. The authors aimed to identify characteristics of veterans with depression who used or did not use mental health care through the VCP. Methods: In this cross-sectional study, the authors analyzed secondary data from the national VHA Corporate Data Warehouse. VHA administrative data were linked with VCP claims to examine characteristics of VCP-eligible veterans with depression. Further, the study sample included 595,943 unique veterans who were enrolled in the VHA before 2013, were eligible for the VCP in 2016, were alive in 2018, and had an assessed Patient Health Questionnaire–9 (PHQ-9) score or depressive disorder diagnosis documented in the VHA between 2016 and 2018. Results: Veterans who used the VCP had lower medical comorbidity scores and lived in less socioeconomically disadvantaged counties, compared with veterans who received only VHA care. VCP veterans were also more likely to have a PHQ-9 score assessment and to have higher mean depression scores. Mean counts of annual mental health visits per 1,000 veterans were markedly higher for direct VHA care than for care provided via the VCP. As a percentage of the total counts of visits per 1,000 veterans across the VCP and VHA, residential programs and outpatient procedures were the services that were most frequently delivered through the VCP. Conclusions: Between 2016 and 2018, the VCP was used primarily to augment mental health care provided by the VHA, rather than to fill a gap in care.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Dynamic BAF chromatin remodeling complex subunit inclusion promotes temporally distinct gene expression programs in cardiogenesis

Chromatin remodeling complexes instruct cellular differentiation and lineage specific transcription. The BRG1/BRM-associated factor (BAF) complexes are important for several aspects of differentiation. We show that the catalytic subunit gene Brg1 has a specific role in cardiac precursors (CPs) to initiate cardiac gene expression programs and repress non-cardiac expression. Using immunopurification with mass spectrometry, we have determined the dynamic composition of BAF complexes during mammalian cardiac differentiation, identifying several cell-type specific subunits. We focused on the CP- and cardiomyocyte (CM)-enriched subunits BAF60c (SMARCD3) and BAF170 (SMARCC2). Baf60c and Baf170 co-regulate gene expression with Brg1 in CPs, and in CMs their loss results in broadly deregulated cardiac gene expression. BRG1, BAF60c and BAF170 modulate chromatin accessibility, to promote accessibility at activated genes while closing chromatin at repressed genes. BAF60c and BAF170 are required for proper BAF complex composition, and BAF170 loss leads to retention of BRG1 at CP-specific sites. Thus, dynamic interdependent BAF complex subunit assembly modulates chromatin states and thereby participates in directing temporal gene expression programs in cardiogenesis.

59 BASIC BIOLOGICAL SCIENCES↗