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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MontePy: a Python library for reading, editing, and writing MCNP input files.

The Monte Carlo N-Particle (MCNP) radiation transport code is a highly capable and accurate code with a long legacy. MCNP uses the Monte Carlo simulation process to simulate the path of particles (e.g., neutrons, photons, charged particles, etc.), and their interaction with materials. It is widely used in nuclear engineering, high-energy physics, and other fields. Its origins in the mid-twentieth century predate many modern software conventions. MCNP users provide an input file to MCNP, which it then uses to create an internal representation of the simulation problem. These input files originally had to be stored as punchcard decks, and the user manual still uses the terminology of cards and decks, despite moving beyond punchcards. MCNP predates nearly all modern human readable markup or data serialization languages, such as the extensible Markup Language (XML), the Standard Generalized Markup Language (SGML), YAML (YAML Ain’t Markup Language), and Javascript Object Notation (JSON). Due to this, MCNP uses an entirely custom defined syntax language for its input, making off-the-shelf libraries for XML, YAML, and JSON impossible to use for scripting various operations on MCNP input files (Kulesza et al., 2022).

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Reduce, reuse, reinterpret: An end-to-end pipeline for recycling particle physics results

Searches for new physics at the Large Hadron Collider have constrained many models of physics beyond the Standard Model. Many searches also provide resources that allow them to be reinterpreted in the context of other models. We describe a reinterpretation pipeline that examines previously untested models of new physics using supplementary information from ATLAS Supersymmetry (SUSY) searches in a way that provides accurate constraints even for models that differ meaningfully from the benchmark models of the original analysis. The public analysis information, such as public analysis routines and serialized probability models, is combined with common event generation and simulation toolkits MADGRAPH, PYTHIA8, and DELPHES into workflows steered by TOML configuration files, and bundled into the mapyde Python package. The use of mapyde is demonstrated by constraining previously untested SUSY models with compressed sleptons and electroweakinos using ATLAS results.

Stark, Giordon↗
DOE OSTI2024

Codebase release 0.5 for mapyde

Searches for new physics at the Large Hadron Collider have constrained many models of physics beyond the Standard Model. Many searches also provide resources that allow them to be reinterpreted in the context of other models. We describe a reinterpretation pipeline that examines previously untested models of new physics using supplementary information from ATLAS Supersymmetry (SUSY) searches in a way that provides accurate constraints even for models that differ meaningfully from the benchmark models of the original analysis. The public analysis information, such as public analysis routines and serialized probability models, is combined with common event generation and simulation toolkits MADGRAPH, PYTHIA8, and DELPHES into workflows steered by TOML configuration files, and bundled into the mapyde Python package. The use of mapyde is demonstrated by constraining previously untested SUSY models with compressed sleptons and electroweakinos using ATLAS results.

Stark, Giordon↗
DOE OSTI2012

Integration of Hydra-TH in VERA (L2 Milestone THM.CFD.P5.01)

This report describes the work carried out for completion of the Thermal Hydraulics Methods (THM) Level 2 Milestone THM.CFD.P5.01 for the Consortium for Advanced Simulation of Light Water Reactors (CASL). This milestone focused primarily on the initial integration of Hydra-TH in VERA. The primary objective for this milestone was the integration of Hydra-TH as a standalone executable in VERA. A series of code extensions/modifications have been made to Hydra-TH to facilitate integration of Hydra-TH in VERA and to permit future tighter integration and physics coupling. A total of 61 serial and 64 parallel regression tests have been supplied with Hydra-TH. These tests are are being executed in the TriBITS environment. Once the VERA team enables the full suite of tests, the results can be posted to the VERA CDash site. Future work will consider the use of the LIME 2.0 interface for tighter integration in VERA with additional efforts focused on multiphysics coupling with radiation transport, fuel performance, and solid/structural mechanics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Reduction of Non-CO2 Gas Emissions Through The In Situ Bioconversion of Methane

The primary objectives of this research were to seek previously unidentified anaerobic methanotrophs and other microorganisms to be collected from methane seeps associated with coal outcrops. Subsurface application of these microbes into anaerobic environments has the potential to reduce methane seepage along coal outcrop belts and in coal mines, thereby preventing hazardous explosions. Depending upon the types and characteristics of the methanotrophs identified, it may be possible to apply the microbes to other sources of methane emissions, which include landfills, rice cultivation, and industrial sources where methane can accumulate under buildings. Finally, the microbes collected and identified during this research also had the potential for useful applications in the chemical industry, as well as in a variety of microbial processes. Sample collection focused on the South Fork of Texas Creek located approximately 15 miles east of Durango, Colorado. The creek is located near the subsurface contact between the coal-bearing Fruitland Formation and the underlying Pictured Cliffs Sandstone. The methane seeps occur within the creek and in areas adjacent to the creek where faulting may allow fluids and gases to migrate to the surface. These seeps appear to have been there prior to coalbed methane development as extensive microbial soils have developed. Our investigations screened more than 500 enrichments but were unable to convince us that anaerobic methane oxidation (AMO) was occurring and that anaerobic methanotrophs may not have been present in the samples collected. In all cases, visual and microscopic observations noted that the early stage enrichments contained viable microbial cells. However, as the levels of the readily substrates that were present in the environmental samples were progressively lowered through serial transfers, the numbers of cells in the enrichments sharply dropped and were eliminated. While the results were disappointing we acknowledge that anaerobic methane oxidizing (AOM) microorganisms are predominantly found in marine habitats and grow poorly under most laboratory conditions. One path for future research would be to use a small rotary rig to collect samples from deeper soil horizons, possibly adjacent to the coal-bearing horizons that may be more anaerobic.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2012

CHRPR Operations Manual

The TSA Systems VM-250AGN portal monitor is a set of two pillars made to detect nuclear material in a vehicle. Each pillar contains two polyvinyl toluene (PVT) plastic gamma ray detectors and four 3 He neutron detectors, as well as a power supply and electronics to process the output from these detectors. Pacific Northwest National Laboratory (PNNL) has designed and built a continuous high-resolution PVT readout (CHRPR) for the TSA portal to allow spectral readout from the gamma and neutron detectors. The CHRPR helps differentiate between different types of radioactive material through increased spectroscopic capability and associated developments. The TSA VM-250AGN continually monitors the levels of gamma ray and neutron radiation that occur around the pillars. A presence sensor records the passage of vehicles between the two pillars. An alarm is generated when radiation levels exceed a preset alarm threshold. The outputs of the radiation detectors inside each pillar are amplified and shaped by the SCA-775 single channel analyzer unit. Information from both SCA-775 units is passed to the SC-770 detector interface module and processor in the master pillar. This module analyzers count readings, triggers any appropriate alarms, and can output timestamped measurements to a serial connection.

CHRPR Operations Manual↗
DOE OSTI2013

Templated Self Assemble of Nano-Structures

This project will identify and model mechanisms that template the self-assembly of nanostructures. We focus on a class of systems involving a two-phase monolayer of molecules adsorbed on a solid surface. At a suitably elevated temperature, the molecules diffuse on the surface to reduce the combined free energy of mixing, phase boundary, elastic field, and electrostatic field. With no template, the phases may form a pattern of stripes or disks. The feature size is on the order of 1-100 nm, selected to compromise the phase boundary energy and the long-range elastic or electrostatic interaction. Both experimental observations and our theoretical simulations have shown that the pattern resembles a periodic lattice, but has abundant imperfections. To form a perfect periodic pattern, or a designed aperiodic pattern, one must introduce a template to guide the assembly. For example, a coarse-scale pattern, lithographically defined on the substrate, will guide the assembly of the nanoscale pattern. As another example, if the molecules on the substrate surface carry strong electric dipoles, a charged object, placed in the space above the monolayer, will guide the assembly of the molecular dipoles. In particular, the charged object can be a mask with a designed nanoscale topographic pattern. A serial process (e.g., e-beam lithography) is necessary to make the mask, but the pattern transfer to the molecules on the substrate is a parallel process. The technique is potentially a high throughput, low cost process to pattern a monolayer. The monolayer pattern itself may serve as a template to fabricate a functional structure. This project will model fundamental aspects of these processes, including thermodynamics and kinetics of self-assembly, templated self-assembly, and self-assembly on unconventional substrates. It is envisioned that the theory will not only explain the available experimental observations, but also motivate new experiments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Validation and Verification of the Correct Operation of the Spectro RS23 UV-VIS Spectrometer used in ANC122 and NF-ANC122

In September of 2011, the old qualified Bausch and Laum Spec 100 UV-Vis instrument used in the ANC122 and NF-ANC122 procedures failed its monthly calibration check. Attempts to get the system to pass by cleaning flow cells, replacing the light bulb and realigning the light path failed to get sustained reproducible results from the system. In October the decision to take it out of service was made as the system was 40+ years in age. To replace the system, a previously purchased Labomed Inc.’s spectrometer (model Spectro 23RS; Serial #: 23RS-004253) was retrieved from storage. This report shows that the Labomed Inc. system is performing as required and meeting all QC requirements listed in ANC122 and NF-ANC122. Upon submitting this report to records, the system will be considered qualified to report results to customers of C-AAC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Compiling MPI for Many-Core Systems

Processors with multiple (or many) cores and shared memory are becoming ubiquitous across the com puting spectrum. MPI, the current de facto program ming model for scalable parallel applications, enforces copies between source and target processes and thus can not fully utilize shared memory and cache architectures of modern machines. To enable MPI-based programs to more fully exploit features of multi- and many-core architectures, we present a compiler-based transformation that transforms MPI processes into threads and fuses message serialization and deserialization loops such that send and receive calls can be replaced by direct memory accesses. Our compiler replaces most of the MPI communication functions with direct load/store accesses and our runtime provides a threaded MPI implementation to handle the remaining functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Supporting 64-bit global indices in Epetra and other Trilinos packages :

The Trilinos Project is an effort to facilitate the design, development, integration and ongoing support of mathematical software libraries within an object-oriented framework. It is intended for large-scale, complex multiphysics engineering and scientific applications [2, 4, 3]. Epetra is one of its basic packages. It provides serial and parallel linear algebra capabilities. Before Trilinos version 11.0, released in 2012, Epetra used the C++ int data-type for storing global and local indices for degrees of freedom (DOFs). Since int is typically 32-bit, this limited the largest problem size to be smaller than approximately two billion DOFs. This was true even if a distributed memory machine could handle larger problems. We have added optional support for C++ long long data-type, which is at least 64-bit wide, for global indices. To save memory, maintain the speed of memory-bound operations, and reduce further changes to the code, the local indices are still 32-bit. We document the changes required to achieve this feature and how the new functionality can be used. We also report on the lessons learned in modifying a mature and popular package from various perspectives design goals, backward compatibility, engineering decisions, C++ language features, effects on existing users and other packages, and build integration.

Jhurani, Chetan↗
DOE OSTI2013

Parallel auto-correlative statistics with VTK.

This report summarizes existing statistical engines in VTK and presents both the serial and parallel auto-correlative statistics engines. It is a sequel to [PT08, BPRT09b, PT09, BPT09, PT10] which studied the parallel descriptive, correlative, multi-correlative, principal component analysis, contingency, k-means, and order statistics engines. The ease of use of the new parallel auto-correlative statistics engine is illustrated by the means of C++ code snippets and algorithm verification is provided. This report justifies the design of the statistics engines with parallel scalability in mind, and provides scalability and speed-up analysis results for the autocorrelative statistics engine.

Pebay, Philippe Pierre↗
DOE OSTI2013

3013 DE Inner Container Closure Weld Corrosion Evaluation

Destructive evaluation (DE) of 3013 containers is one part of the U. S. Department of Energy Integrated Surveillance Program. During standard DE of 3013 containers, visual examinations for pitting and stress corrosion cracking (SCC) are performed on the accessible surfaces of the outer, inner, and convenience containers, which make up the 3013 container. As a result of 3013 DE additional analysis, the area near the inner container closure weld has been identified as being a region of increased corrosion susceptibility, which may provide a pathway for corrosive gases to the outer container. This area has a higher residual stress, an altered microstructure, and less corrosion resistant weld oxides as a result of the welding process as well as a lower temperature than other areas of the container, which may increase the absorption of moisture on the surface. The deposition of moisture in this stressed region could lead to pitting and stress corrosion cracking. During FY2013, the inner container closure weld area was more closely evaluated on several archived samples from DE containers. These containers included FY09 DE2, FY12 DE4, FY12 DE6 and FY12 DE7 and the Hanford High Moisture Container. The additional examinations included visual observations with a stereomicroscope, scanning electron microscopy along with energy dispersive spectroscopy for chemical analysis, and serial metallography of the sidewall and lid that are part of the inner container closure weld region. Pitting was observed in all the samples taken from the closure weld regions of the examined inner containers. This pitting was generally less 20 µm with most less than 5µm. These pits were similar in depth to those observed in the vapor exposed surfaces of teardrops in the shelf life corrosion testing. Cracking was not observed on either the vapor-exposed surfaces of the teardrop coupons or the inner container closure weld region. Further testing is necessary to determine if the conditions in the welded inner container could support SCC during the 50 year life time for the 3013 container.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Hanford Single-Shell Tank Leak Causes and Locations - 241-BY and 241-TY Farm

This document identifies 241-BY Tank Farm (BY Farm) and 241-TY Tank Farm (TY Farm) leak causes and locations for the 100-series leaking tanks in BY and TY Farm. The leak causes and locations report for all of the 100-series single-shell leaking tanks is one of the targets (M-045-91-T04) in the Hanford Federal Facility Agreement and Consent Order milestone M-045-91F. The T04 target requires that the Department of Energy provide to State of Washington, Department of Ecology (Ecology) a report on the 100-series single-shell tanks which have been or will be identified as having leaked in RPP-32681, Rev. 0, Process to Assess Tank Farm Leaks in Support of Retrieval and Closure Planning, leak assessment reports. The leak assessment report for BY Farm, RPP-RPT-43704, Rev. 0A, Hanford BY-Farm Leak Assessments Report, lists one 100-series tank that either continues to be or is recommended to be classified as a leaking tank in BY Farm, 241-BY-103 (BY-103). The leak assessment report for TY Farm, RPP-RPT-42296, Rev, 0, Hanford TY-Farm Leak Assessments Report, lists four 100-series tanks that either continue to be or are recommended to be classified leaking tanks in TY Farm, 241-TY-103 (TY-103), 241-TY-104 (TY-104), 241-TY-105 (TY-105), and 241-TY-106 (TY-106). All of the other eleven 100-series tanks in BY Farm and two 100-series tanks in TY Farm are classified as “sound” or are identified in RPP-RPT-43704, Rev. 0A, and RPP-RPT-42296, Rev. 0, respectively, as requiring re-assessment of their classification per TFC-ENG-CHEM-D-42, Tank Leak Assessment Process. The TFC-ENG-CHEM-D-42 assessments are not part of the M-045-91-T04 target. This BY and TY Farm leak causes and locations document is part of a series of tank farm reports that identify leak causes and locations for 100-series leaking tanks. A summary and conclusions document will be issued, RPP-RPT-54909, Hanford Single-Shell Tank Leak Causes and Locations – Summary, that compiles the results from all of the leak causes and locations tank farm reports when they have been issued which will fulfill the T04 target requirements. The identification of four of the five leaking BY and TY Farm tank leak locations focused on the first indication of radiation detected in drywells as well as liquid level decreases as appropriate, with the exception of tank TY-104 which could not be identified. Leak detection laterals were not installed underneath the BY and TY Farm tanks. For TY Farm, direct pushes were installed in 2005 to further characterize the tank leaks which were used to collaborate with the drywell data. The BY and TY Farm leaking tanks were likely due to chemistry-corrosion from the storage of Tri-butyl phosphate (TBP) waste which is conducive to stress corrosion cracking and pitting. Thermal shock (rate of temperature rise) and tank construction conditions (cold weather ductile-to-brittle transition temperature impact effects) were also likely to have affected tank integrity. There appears to be very little contribution from tank design and liner bulging. However, some or all of the factors can act serially or together to contribute to tank liner failure. The leaking BY and TY Farm tanks all stored undiluted TBP waste whereas the sound tanks stored diluted TBP waste as well as other waste types.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

DARHT Axis II Cathode 12 (S/N 15) History as Recorded in the Historian and Shot Data Databases (DARHT Technical Note No. 501)

Long DARHT II injector cathode operating lifetimes are desirable for flash radiography of hydrodynamic tests at the dual-axis radiographic hydrotest facility (DARHT). The specification for cathode operating lifetime given to Spectra-Mat in the purchase orders for the 311X-M cathodes is ≥ 1000 hours at full operating temperature (~1120 °C). Of the five most-recent cathodes operated on DARHT II, only two have met this specification. It is desirable to have cathodes lifetimes considerably longer than the specified 1000 hours. In this report we present the thermal and vacuum history of cathode 12 (serial no. [S/N] 15), a 311X-M cathode, as recorded in the historian database and the shot data database. The hope is that by examining this history we can identify the parameter (or parameters) that are limiting the DARHT II 311X-M cathode lifetimes. This is the first in a series of 5 DARHT Tech Notes in which recent cathode thermal and vacuum histories are examined. The other tech notes in this series are DARHT Tech Notes Nos. 502 (cathode 13, S/N 19), 503 (cathode 14, S/N 20), 504 (cathode 15, S/N 21), and 505 (cathode 16, S/N 22). In DARHT Tech Note No. 506 we will compare the recorded thermal and vacuum histories of cathodes 12-16 and attempt to understand the cathode lifetime limitations based on the stored cathode data presented in DARHT Tech Notes 501-505 and other relevant information.

42 ENGINEERING↗
DOE OSTI2013

Hierarchical Petascale Simulation Framework For Stress Corrosion Cracking

A number of major accomplishments resulted from the project. These include: • Data Structures, Algorithms, and Numerical Methods for Reactive Molecular Dynamics. We have developed a range of novel data structures, algorithms, and solvers (amortized ILU, Spike) for use with ReaxFF and charge equilibration. • Parallel Formulations of ReactiveMD (Purdue ReactiveMolecular Dynamics Package, PuReMD, PuReMD-GPU, and PG-PuReMD) for Messaging, GPU, and GPU Cluster Platforms. We have developed efficient serial, parallel (MPI), GPU (Cuda), and GPU Cluster (MPI/Cuda) implementations. Our implementations have been demonstrated to be significantly better than the state of the art, both in terms of performance and scalability. • Comprehensive Validation in the Context of Diverse Applications. We have demonstrated the use of our software in diverse systems, including silica-water, silicon-germanium nanorods, and as part of other projects, extended it to applications ranging from explosives (RDX) to lipid bilayers (biomembranes under oxidative stress). • Open Source Software Packages for Reactive Molecular Dynamics. All versions of our soft- ware have been released over the public domain. There are over 100 major research groups worldwide using our software. • Implementation into the Department of Energy LAMMPS Software Package. We have also integrated our software into the Department of Energy LAMMPS software package.

36 MATERIALS SCIENCE↗
DOE OSTI2014

DARHT Axis II Cathode 16 (S/N 22) History as Recorded in the Historian and Shot Data Databases

Long DARHT II injector cathode operating lifetimes are desirable for flash radiography of hydrodynamic tests at the dual-axis radiographic hydrotest facility (DARHT). The specification for cathode operating lifetime given to Spectra-Mat in the purchase orders for the 311X-M cathodes is ≥ 1000 hours at full operating temperature (~1120 oC). Of the five most-recent cathodes operated on DARHT II, only two have met this specification. It is desirable to have cathodes lifetimes considerably longer than the specified 1000 hours. In this report we present the thermal and vacuum history of cathode 16 (serial no. [S/N] 22), a 311X-M cathode, as recorded in the historian database and the shot data database. The hope is that by examining this history we can identify the parameter (or parameters) that are limiting the DARHT II 311X-M cathode lifetimes. This is the fifth in a series of 5 DARHT Tech Notes in which recent cathode thermal and vacuum histories are examined. The other tech notes in this series are DARHT Tech Notes Nos. 501 (cathode 12, S/N 15), 502 (cathode 13, S/N 19), 503 (cathode 14, S/N 20), and 504 (cathode 15, S/N 21). In DARHT Tech Note No. 506 we will compare the recorded thermal and vacuum histories of cathodes 12-16 and attempt to understand the cathode lifetime limitations based on the stored cathode data presented in DARHT Tech Notes 501-505 and other relevant information.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Heterogeneous scalable framework for multiphase flows

Two categories of challenges confront the developer of computational spray models: those related to the computation and those related to the physics. Regarding the computation, the trend towards heterogeneous, multi- and many-core platforms will require considerable re-engineering of codes written for the current supercomputing platforms. Regarding the physics, accurate methods for transferring mass, momentum and energy from the dispersed phase onto the carrier fluid grid have so far eluded modelers. Significant challenges also lie at the intersection between these two categories. To be competitive, any physics model must be expressible in a parallel algorithm that performs well on evolving computer platforms. This work created an application based on a software architecture where the physics and software concerns are separated in a way that adds flexibility to both. The develop spray-tracking package includes an application programming interface (API) that abstracts away the platform-dependent parallelization concerns, enabling the scientific programmer to write serial code that the API resolves into parallel processes and threads of execution. The project also developed the infrastructure required to provide similar API s to other application. The API allow object-oriented Fortran applications direct interaction with Trilinos to support memory management of distributed objects in central processing units (CPU) and graphic processing units (GPU) nodes for applications using C++.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗