Search NASA⌕ Search

SEARCH · Search NASA

Results for “Time parallelization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14

DEEP Solar: Data DrivEn Modeling and Analytics for Enhanced System Layer ImPlementation

Realizing the SETO 2030 mission of reducing solar energy costs to 3-5 c/kWh will require innovative enabling research on effective, cost-efficient integration of local PV within distribution systems. However, the intermittent and variable nature of PVs compels operators to impose conservative hosting capacity constraints. Given the extremely high variability of (intermittent and unpredictable) solar energy generation, relaxing the capacity constraints (which are currently around 15%) and achieving 100% or greater integration of renewables will require a fundamental transformation of the power grid via the utilization of exponentially larger amounts of AMI enabled fine-grained data. To address the challenges in increasing the penetration of renewable energy based DERs, this project envisions an Enhanced System Layer (ESL) at the distribution network level that is reliable, cost-effective and scalable to millions of Distributed Energy Resources (DERs)/devices. This includes developing: 1) Transformative and highly scalable machine learning based predictive analytics tools that plug into distribution system planning and provide real-time situational awareness at the distribution level for short and long-term operational planning. The tools will be built using novel data-driven energy models of millions of active nodes with AMI, 2) Adaptive stochastic analysis and optimization algorithms for real-time grid operations, 3) Dynamic Scenario Analysis using parallel Cloudenabled implementations with < 1 minute computational cycle times.

14 SOLAR ENERGY↗

Proposal for modifications to DER_A [Slides]

The two proposed modifications are: (1) Dynamic voltage support (DVS) for extended duration of time, and (2) Additional parallel voltage trip characteristic to represent DER tripping due to unbalanced faults.

42 ENGINEERING↗

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗

A Comparison of GPU-Accelerated Multiphase CFD Solvers on the Polaris Supercomputer: Part 1

This report is in support of the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program sponsored by the U.S. Department of Energy (USDOE). With INCITE-level resources, one project, titled BubblyFlow, was granted computational resources for the 2025 calendar year on the Polaris supercomputer at the Argonne Leadership Computing Facility (ALCF). The project aims to conduct simulations to understand the fundamental characteristics of turbulent bubbly flow phenomena in nature. Staff at the ALCF and Argonne’s Computational Science division, along with collaborators at the City College of New York and University of Illinois at Chicago, helped a summer student to assess the accuracy and performance of two high performance computing (HPC) codes. Both codes, ImExLBM and FluTAS, are fundamentally different in their mathematical and numerical modeling. However, both may be used to solve the same physical problem. The collaboration sought to better understand the differences between both codes in terms of accuracy and efficiency. This would ultimately help the BubblyFlow project better utilize resources and establish a knowledge-base of code capabilities in future simulation campaigns. We compare ImExLBM and FluTAS, two high-performance multiphase computational fluid dynamics (CFD) solvers, in terms of physical fidelity, time-to-solution, and parallel efficiency. We validate ImExLBM (Implicit-Explicit Lattice Boltzmann Method) against a canonical benchmark and assess it’s performance relative to FluTAS (Fluid Transport Accelerated Solver), a well-established open-source CFD code.

97 MATHEMATICS AND COMPUTING↗

Detecting Magnetic Fields in Exoplanets with Spectropolarimetry of the Helium Line at 1083 nm

The magnetic fields of the solar system’s planets provide valuable insights into their interiors and can have dramatic consequences for the evolution of their atmospheres and interaction with the solar wind. However, we have little direct knowledge of magnetic fields in exoplanets. Here we present a method for detecting magnetic fields in the atmospheres of close-in exoplanets based on spectropolarimetric transit observations at the wavelength of the helium line at 1083 nm. This methodology has been successfully applied for exploring magnetic fields in solar coronal filaments. Strong absorption signatures (transit depths on the order of a few percent) in the 1083 nm line have recently been observed for several close-in exoplanets. We show that in the conditions in these escaping atmospheres, metastable helium atoms should be optically pumped by the starlight and, for field strengths more than a few × 10 -4 G, should align with the magnetic field. This results in linearly polarized absorption at 1083 nm that traces the field direction (the Hanle effect), which we explore by both analytic computation and the HAZEL numerical code. The linear polarization $\sqrt{{Q}^{2}+{U}^{2}}/I$ ranges from ~10 -3 in optimistic cases down to a few × 10 -5 for particularly unfavorable cases, with very weak dependence on field strength. The line-of-sight component of the field results in a slight circular polarization (the Zeeman effect), also reaching $V/I\sim \mathrm{few}\times {10}^{-5}({B}_{\parallel }/10\,{\rm{G}})$. We discuss the detectability of these signals with current (SPIRou) and future (Extremely Large Telescope) high-resolution infrared spectropolarimeters, and we briefly comment on possible sources of astrophysical contamination.

79 ASTRONOMY AND ASTROPHYSICS↗

Career Development through Discreet Simulation Modeling - 19009

The cleanup mission of the Department of Energy (DOE) Office of River Protection (ORP) at the Hanford Site is to immobilize 212,000 m3 (56 million gallons) of nuclear waste, currently stored in 177 underground tanks, at the Waste Treatment and Immobilization Plant (WTP) and associated supplemental treatment facilities. Waste transfers to and from the WTP utilize the intricate Hanford Waste Feed Delivery (WFD) system, a network composed of: double-shell tanks (DSTs), single shell tanks (SSTs), the effluent treatment facility (ETF), a large number of pumps, valves, and leak detectors, and thousands of feet of underground transfer lines. This equipment must be prepared to safely and reliably transfer waste to the WTP. This study used discrete event simulation modeling to explore the behavior of the waste transfer system to identify areas of improvement. Two models and their subsequent results are presented: the Effluent Treatment Facility and the next-to-be-retrieved single-shell tanks (A/AX Farms). This study focused on identifying throughput bottlenecks, operational constraints, choke-point analysis, and redundancy in equipment, process design, and operational strategy. Analysis performed on the ETF OR Model indicated that the existing facility operation strategy will not result in a sufficient throughput to prevent WTP melter idling. Furthermore, in the absence of equipment failures, the facility was still shown to be unable to reach the required throughput to prevent melter idling. It is concluded that ETF system maintenance events are currently the main bottlenecks in the ETF facility. Analysis performed on the SST (A/AX) OR model indicate that the main drivers of the retrieval schedule are the hard retrieval start dates for each SST tank. In addition, it was concluded that operating the ventilation trains in parallel results in 15 times less retrieval interruptions and shortens the retrieval durations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

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↗

Simulation and Optimizing Groundwater Investigations, Conceptual Design Analysis, Model Calibration and Remedial Design Using Parallel Numerical Methods: Theory and Application - 16578

Optimization of environmental restoration efforts at complex groundwater sites involves the development of a conceptual and often numerical flow and transport models. Typically, a limited number of simulations are done to assess the impact of parameter uncertainty, to evaluate remedial alternatives and develop a remedy, or to modify an existing remedy. A limited number of simulations are performed because each simulation can take upwards of several hours per simulation and until now the ability to conduct the 100's to 1000's of simulations needed to derive an optimal remedy was beyond the reach of the everyday practitioner. HGL has developed and implemented new parallel simulation and optimization methods in their software and has successfully deployed applications on high performance Cloud-based computing platforms. This advancement removes the impediment of burdensome and unpredictable runtime requirements these types of projects have typically exhibited using heuristic trial-and-error or even automated serial computation approaches. A parallel numerical solver has been added to the subsurface flow and transport simulator MODFLOW-SURFACT{sup TM} and has demonstrated reductions in solution time by as much as a factor of 9.8. This is accomplished by distributing the numerical computations of every time step over multiple processors. The integrated parallel simulation and optimization method uses the breadth and depth search approach; iteratively producing sets of tens or 100's of candidate solutions that are evaluated concurrently instead sequentially (i.e. one model evaluation at a time). Solutions within 80-100% of the globally optimal solution are regularly found expending only 5-10% of the usual computational effort using this new parallel optimization method (reducing computation effort by 10 to 20 times). Distributing optimal search runs across multiple processors additionally reduces calendar time to solutions. Practitioners evaluating multiple conceptual site models, model calibration by auto-calibration methods and remedial design by heuristics can enjoy significant reductions in model solution time by using the parallel numerical matrix solver in the physics-based simulator. Combining investigation and design analysis with breadth and depth parallel optimization methods, projects at the fringe of practical optimization, along with projects that were beyond the reach of formal optimization methods are now wholly feasible and tractable optimization problems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Sub-microsecond-resolved multi-speckle X-ray photon correlation spectroscopy with a pixel array detector

Small-angle X-ray photon correlation spectroscopy (XPCS) measurements spanning delay times from 826 ns to 52.8 s were performed using a photon-counting pixel array detector with a dynamic range of 0–3 (2 bits). Fine resolution and a wide dynamic range of time scales was achieved by combining two modes of operation of the detector: (i) continuous mode, where data acquisition and data readout are performed in parallel with a frame acquisition time of 19.36 µs, and (ii) burst mode, where 12 frames are acquired with frame integration times of either 2.56 µs frame –1 or 826 ns frame –1 followed by 3.49 ms or 1.16 ms, respectively, for readout. The applicability of the detector for performing multi-speckle XPCS was demonstrated by measuring the Brownian dynamics of 10 nm-radius gold and 57 nm-radius silica colloids in water at room temperature. In addition, the capability of the detector to faithfully record one- and two-photon counts was examined by comparing the statistical distribution of photon counts with expected probabilities from the negative binomial distribution. In conclusion, it was found that in burst mode the ratio of 2s to 1s is markedly smaller than predicted and that this is attributable to pixel-response dead-time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Aspherical particle models for molecular dynamics simulation

In traditional molecular dynamics (MD) simulations, atoms and coarse-grained particles are modeled as point masses interacting via isotropic potentials. For studies where particle shape plays a vital role, more complex models are required. Here, we describe a spectrum of approaches for modeling aspherical particles, all of which are now available (some recently) as options within the LAMMPS MD package. Broadly these include two classes of models. In the first, individual particles are aspherical, either via a pairwise anisotropic potential which implicitly assigns a simple geometric shape to each particle, or in a more general way where particles store internal state which can explicitly define a complex geometric shape. In the second class of models, individual particles are simple points or spheres, but rigid body constraints are used to create composite aspherical particles in a variety of complex shapes. This work discusses parallel algorithms and associated data structures for both kinds of models, which enable dynamics simulations of aspherical particle systems across a wide range of length and time scales. We also highlight parallel performance and scalability and give a few illustrative examples of aspherical models in different contexts.

74 ATOMIC AND MOLECULAR PHYSICS↗

The Updated DESGW Processing Pipeline for the Third LIGO/VIRGO Observing Run

The DESGW group seeks to identify electromagnetic counterparts of gravitational wave events seen by the LIGO-VIRGO network, such as those expected from binary neutron star mergers or neutron star- black hole mergers. DESGW was active throughout the first two LIGO observing seasons, following up several binary black hole mergers and the first binary neutron star merger, GW170817. We describe the modifications to the observing strategy generation and image processing pipeline between the second (ending in August 2017) and third (beginning in April 2019) LIGO observing seasons. The modifications include a more robust observing strategy generator, further parallelization of the image reduction software and difference imaging processing pipeline, data transfer streamlining, and a public webpage listing identified counterpart candidates that updates in real time. Taken together, the additional parallelization steps enable us to identify potential electromagnetic counterpa rts within fully calibrated search images in less than one hour, compared to the 3-5 hours it would typically take during the first two seasons. These performance improvements are critical to the entire EM followup community, as rapid identification (or rejection) of candidates enables detailed spectroscopic followup by multiple instruments as soon as possible, leading to more information about the environment immediately following such gravitational wave events.

79 ASTRONOMY AND ASTROPHYSICS↗

The Continuous Readout Stream of the MicroBooNE Liquid Argon Time Projection Chamber for Detection of Supernova Neutrinos

The MicroBooNE Continuous Readout Stream is a parallel readout of the MicroBooNE liquid argon time projection chamber (LArTPC) which enables detection of non-beam events such as those from a supernova neutrino burst. The low energies of these neutrinos and the intense cosmic-ray flux due to the near-surface detector location makes triggering on these events very challenging. Instead, MicroBooNE has pioneered a novel approach for detecting supernova neutrinos relying on a delayed trigger generated by SNEWS (the Supernova Early Warning System). The continuous readout of the LArTPC is achieved through the use of real-time compression algorithms (zero suppression and Huffman compression) implemented in an FPGA (field-programmable gate array) in the readout electronics. We present the results of the optimization of the data reduction algorithms, and their operational performance. In order to demonstrate the capability of the continuous stream to detect low-energy electrons, a sample of Michel electrons from stopping cosmic-ray muons is reconstructed and compared to a similar sample from the lossless triggered readout stream.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions

Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn-glycero-3- phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other.

Aoun, Bachir↗

Correcting beam space charge effects in Active-Target Time Projection Chamber

By providing a large gaseous volume for nuclear interactions while simultaneously recording the tracks of resulting reaction products, an active target serves as both a thick target and a detector. Once a reaction occurs, the emitted charged fragments strip electrons from the target gas along their path as they transverse the detector. Collection of these stripped electrons allow for detection of the product tracks. As beam intensity increases, the resulting ionization in the active target can significantly distort this collection of electrons. If left uncorrected, the resulting measurements could be wrong. In this paper, we investigate the impact of the space charge produced by heavy radioactive beams within the Active Target - Time Projection Chamber at Michigan State University. The beams are injected parallel to the electric field of the time projection chamber which is operated without a magnetic field for this experiment. Furthermore, we analyze the rate dependence of the space charge effects and demonstrate that they can be modeled and effectively corrected.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Quandary

Quandary numerically simulates and optimizes the time-evolution of open quantum systems. The underlying dynamics are modelled by Lindblad's master equation, a linear ordinary differential equation (ODE) describing quantum systems interacting with the environment. Quandary solves this ODE numerically by applying a time-stepping integration scheme, and utilizes a gradient-based optimization approach to determine optimal control pulses that drive the quantum system to a desired target state. Two optimization objectives are considered: (a) Unitary gate optimization that finds controls to realize a unitary gate transformation, and (b) optimal reset that aims to drive the quantum system to the ground states. Gradient-based optimization schemes utilizing Petsc's Tao optimization package are applied to generate control pulses that minimize the respective measure. To evaluate the gradient of the objective function, the discrete adjoint method is used while leveraging techniques from Algorithmic Differentiation to produce exact and consistent gradients. To mitigate excessive execution run times, the software can be build together with the XBraid software library which provides a parallelization strategy to distribute the time-evolution of the underlying dynamics onto multiple processor.

Petersson, NilsA.↗

The continuous readout stream of the MicroBooNE liquid argon time projection chamber for detection of supernova burst neutrinos

The MicroBooNE continuous readout stream is a parallel readout of the MicroBooNE liquid argon time projection chamber (LArTPC) which enables detection of non-beam events such as those from a supernova neutrino burst. The low energies of the supernova neutrinos and the intense cosmic-ray background flux due to the near-surface detector location makes triggering on these events very challenging. Instead, MicroBooNE relies on a delayed trigger generated by SNEWS (the Supernova Early Warning System) for detecting supernova neutrinos. The continuous readout of the LArTPC generates large data volumes, and requires the use of real-time compression algorithms (zero suppression and Huffman compression) implemented in an FPGA (field-programmable gate array) in the readout electronics. In this paper we present the results of the optimization of the data reduction algorithms, and their operational performance. To demonstrate the capability of the continuous stream to detect low-energy electrons, a sample of Michel electrons from stopping cosmic-ray muons is reconstructed and compared to a similar sample from the lossless triggered readout stream.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Parallel Nonnegative CP Decomposition of Dense Tensors

The CP tensor decomposition is a low-rank approximation of a tensor. We present a distributed-memory parallel algorithm and implementation of an alternating optimization method for computing a CP decomposition of dense tensors that can enforce nonnegativity of the computed low-rank factors. The principal task is to parallelize the Matricized-Tensor Times Khatri-Rao Product (MTTKRP) bottleneck subcomputation. The algorithm is computation efficient, using dimension trees to avoid redundant computation across MTTKRPs within the alternating method. Our approach is also communication efficient, using a data distribution and parallel algorithm across a multidimensional processor grid that can be tuned to minimize communication. We benchmark our software on synthetic as well as hyperspectral image and neuroscience dynamic functional connectivity data, demonstrating that our algorithm scales well to 100s of nodes (up to 4096 cores) and is faster and more general than the currently available parallel software.

Ballard, Grey↗