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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Analyzing the Performance Trade-Off in Implementing User-Level Threads

User-level threads have been widely adopted as a means of achieving lightweight concurrent execution without the costs of OS-level threads. Nevertheless, the costs of managing user-level threads represent a performance barrier that dictates how fine grained the concurrency exposed by an application can be without incurring significant overheads; this in turn may translate into insufficient parallelism to exploit highly parallel systems. This article is a deep dive into the fundamental costs in implementing user-level threads. We first identify that one of the highest sources of fork-join overheads stems from deviations, events that incur context switching during the execution of a thread and disrupt a run-to-completion execution. We then conduct an in-depth investigation of a wide spectrum of methods with respect to how they handle deviations while covering both parent- and child-first scheduling policies. Our methodology involves a comprehensive instruction- and cache-level analysis of all methods on several modern CPU architectures. Finally, the primary finding of our evaluation is that dynamic promotion methods that assume the absence of deviation and dynamically provide context-switching support offer the best trade-off between performance and capability when the likelihood of deviation is low.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Large Colloids in Cholesteric Liquid Crystals

We describe a coarse-grained Landau-de Gennes model of liquid crystals (LCs) including hydrodynamics based on the Beris–Edwards equations. The model is employed to study the impact of large colloids on the long range LC defect structure in the cholesteric LC blue phases. ‘Large’ here means that the particle size is comparable to the cholesteric pitch, the length scale on which the LC order undergoes a helical twist. We investigate the case of a single particle, with either normal or degenerate planar anchoring, placed initially in an equilibrium blue phase LC. It is found that in some cases, well defined steady disclination structure emerges at the particle surface, while in other cases no clear steady state is reached in the simulations, and disclination reorganisation appears to proliferate through the bulk LC. These systems are of potential interest in the context of using LCs to template self-assembly of colloid structure, e.g., for opto-electronic devices. Computationally, we demonstrate a parallel approach using mixed message-passing and threaded model on graphical processing units allows effective and efficient progress for this problem.

Physics↗
DOE OSTI2021

Devastator Parallel Discrete Event Simulation Runtime (Devastator) v1.0

The Devastator runtime is a modern C++ implementation of optimistic parallel discrete event simulation methods. Devastator allows simulation application code to productively specify their component and event functionality with C++14 constructs. It utilizes GASNet-EX for distributed memory communication and includes parallel performance optimizations such as light-weight thread message queues and asynchronous GVT. Furthermore, it supports efficient event broadcasts and pause-rewind-resume functionality to support periodic load balancing and outer loop optimization algorithms.

Chan, Cy↗
DOE OSTI2016

Hierarchical Task-Data Parallelism using Kokkos and Qthreads

This report describes a new capability for hierarchical task-data parallelism using Sandia's Kokkos and Qthreads, and evaluation of this capability with sparse matrix Cholesky factorization and social network triangle enumeration mini-applications. Hierarchical task-data parallelism consists of a collection of tasks with executes-after dependences where each task contains data parallel operations performed on a team of hardware threads. The collection of tasks and dependences form a directed acyclic graph of tasks - a task DAG. Major challenges of this research and development effort include: portability and performance across multicore CPU; manycore Intel Xeon Phi, and NVIDIA GPU architectures; scalability with respect to hardware concurrency and size of the task DAG; and usability of the application programmer interface (API).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Multi-Threaded Output in CMS using ROOT

CMS has worked aggressively to make use of multi-core architectures, routinely running 4- to 8-core production jobs in 2017. The primary impediment to efficiently scaling beyond 8 cores has been our ROOT-based output module, which has been necessarily single threaded. In this paper we explore the changes made to the CMS framework and our ROOT output module to overcome the previous scaling limits, using two new ROOT features: the \texttt{TBufferMerger} asynchronous file merger, and Implicit Multi-Threading. We examine the architecture of the new parallel output module, the specific accommodations and modifications that were made to ensure compatibility with the CMS framework scheduler, and the performance characteristics of the new output module.

Riley, Daniel↗
DOE OSTI2022

Linear differential

Apparatuses and methods of operating a linear differential (100, 600) are described herein. The linear differential (100, 600) contains a slide portion (102) with parallel right-hand and left-hand threaded rods (112, 114). Threaded onto the right-hand and left-hand threaded rods (112, 114) and attached to the slide portion (102) are right-hand and left-hand gears (116, 118). Meshed between the right-hand and left-hand gears (116, 118) and also attached to the slide portion (102) is a driven gear (200). An end effector (104) is attached to the driven gear (200) and is configured to translate along a translation axis (110) and rotate around a rotation axis (120).

Crawford, Anthony↗
DOE OSTI2024

Boosting RDataFrame performance with transparent bulk event processing

RDataFrame is ROOT’s high-level interface for Python and C++ data analysis. Since it first became available, RDataFrame adoption has grown steadily and it is now poised to be a major component of analysis software pipelines for LHC Run 3 and beyond. Thanks to its design inspired by declarative programming principles, RDataFrame enables the development of highperformance, highly parallel analyses without requiring expert knowledge of multi-threading and I/O: user logic is expressed in terms of self-contained, small computation kernels tied together by a high-level API. This design completely decouples analysis logic from its actual execution, and opens several interesting avenues for workflow optimization. In particular, in this work we explore the benefits of moving internal data processing from an event-by-event to a bulkby-bulk loop. This refactoring dramatically reduces the framework’s runtime overheads; in collaboration with the I/O layer it improves data access patterns; it exposes information that optimizing compilers might use to auto-vectorize the invocation of user-defined computations; finally, while existing user-facing interfaces remain unaffected, it becomes possible to additionally offer interfaces that explicitly expose bulks of events, useful e.g. for the injection of GPU kernels into the analysis workflow. In order to inform similar future R&D, design challenges will be presented, as well as an investigation of the relevant timememory trade-off backed by novel performance benchmarks.

Guiraud, Enrico↗
DOE OSTI2016

Computing Maximum Cardinality Matchings in Parallel on Bipartite Graphs via Tree-Grafting

It is difficult to obtain high performance when computing matchings on parallel processors because matching algorithms explicitly or implicitly search for paths in the graph, and when these paths become long, there is little concurrency. In spite of this limitation, we present a new algorithm and its shared-memory parallelization that achieves good performance and scalability in computing maximum cardinality matchings in bipartite graphs. This algorithm searches for augmenting paths via specialized breadth-first searches (BFS) from multiple source vertices, hence creating more parallelism than single source algorithms. Algorithms that employ multiple-source searches cannot discard a search tree once no augmenting path is discovered from the tree, unlike algorithms that rely on single-source searches. We describe a novel tree-grafting method that eliminates most of the redundant edge traversals resulting from this property of multiple-source searches. We also employ the recent direction-optimizing BFS algorithm as a subroutine to discover augmenting paths faster. Our algorithm compares favorably with the current best algorithms in terms of the number of edges traversed, the average augmenting path length, and the number of iterations. Here, we provide a proof of correctness for our algorithm. Our NUMA-aware implementation is scalable to 80 threads of an Intel multiprocessor and to 240 threads on an Intel Knights Corner coprocessor. On average, our parallel algorithm runs an order of magnitude faster than the fastest algorithms available. The performance improvement is more significant on graphs with small matching number.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A Pervasive Parallel Processing Framework for Data Visualization and Analysis at Extreme Scale

The evolution of the computing world from teraflop to petaflop has been relatively effortless, with several of the existing programming models scaling effectively to the petascale. The migration to exascale, however, poses considerable challenges. All industry trends infer that the exascale machine will be built using processors containing hundreds to thousands of cores per chip. It can be inferred that efficient concurrency on exascale machines requires a massive amount of concurrent threads, each performing many operations on a localized piece of data. Currently, visualization libraries and applications are based off what is known as the visualization pipeline. In the pipeline model, algorithms are encapsulated as filters with inputs and outputs. These filters are connected by setting the output of one component to the input of another. Parallelism in the visualization pipeline is achieved by replicating the pipeline for each processing thread. This works well for today’s distributed memory parallel computers but cannot be sustained when operating on processors with thousands of cores. Our project investigates a new visualization framework designed to exhibit the pervasive parallelism necessary for extreme scale machines. Our framework achieves this by defining algorithms in terms of worklets, which are localized stateless operations. Worklets are atomic operations that execute when invoked unlike filters, which execute when a pipeline request occurs. The worklet design allows execution on a massive amount of lightweight threads with minimal overhead. Only with such fine-grained parallelism can we hope to fill the billions of threads we expect will be necessary for efficient computation on an exascale machine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Computing material volume fractions on a superimposed mesh as applied to Monte Carlo particle transport simulations

Here, we present a newly implemented ray tracing algorithm in OpenMC for efficiently computing material volume fractions on superimposed meshes in complex geometries. By firing rays along each coordinate direction through the geometry, the approach accumulates track-length data in each mesh element, thereby determining the fractional composition of each material. Scaling studies on three different models—a random tetrahedra configuration, the Frascati Neutron Generator ITER dose rate benchmark, and a stellarator design—show excellent parallel performance, with nearly linear speedup on modern multi-threaded and distributed-memory systems. An analysis of the residual error relative to high-resolution reference solutions demonstrated that under optimal conditions it decreases as 1/R, where R is the number of rays fired, making it straightforward to achieve user-prescribed accuracy. This new functionality enables practical, mesh-based approaches for detailed nuclear analyses in production Monte Carlo workflows without resorting to expensive, fully conformal or unstructured meshing.

Monte Carlo↗
DOE OSTI2016

Nebo: An efficient, parallel, and portable domain-specific language for numerically solving partial differential equations

This study presents Nebo, a declarative domain-specific language embedded in C++ for discretizing partial differential equations for transport phenomena on multiple architectures. Application programmers use Nebo to write code that appears sequential but can be run in parallel, without editing the code. Currently Nebo supports single-thread execution, multi-thread execution, and many-core (GPU-based) execution. With single-thread execution, Nebo performs on par with code written by domain experts. With multi-thread execution, Nebo can linearly scale (with roughly 90% efficiency) up to 12 cores, compared to its single-thread execution. Moreover, Nebo’s many-core execution can be over 140x faster than its single-thread execution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations

The strategy and implementation of scalable and efficient semiempirical (SE) QM/MM methods in CHARMM are described. The serial version of the code was first profiled to identify routines that required parallelization. Afterward, the code was parallelized and accelerated with three approaches. The first approach was the parallelization of the entire QM/MM routines, including the Fock matrix diagonalization routines, using the CHARMM message passage interface (MPI) machinery. In the second approach, two different self-consistent field (SCF) energy convergence accelerators were implemented using density and Fock matrices as targets for their extrapolations in the SCF procedure. In the third approach, the entire QM/MM and MM energy routines were accelerated by implementing the hybrid MPI/open multiprocessing (OpenMP) model in which both the task- and loop-level parallelization strategies were adopted to balance loads between different OpenMP threads. The present implementation was tested on two solvated enzyme systems (including <100 QM atoms) and an S N 2 symmetric reaction in water. The MPI version exceeded existing SE QM methods in CHARMM, which include the SCC-DFTB and SQUANTUM methods, by at least 4-fold. The use of SCF convergence accelerators further accelerated the code by ~12–35% depending on the size of the QM region and the number of CPU cores used. Although the MPI version displayed good scalability, the performance was diminished for large numbers of MPI processes due to the overhead associated with MPI communications between nodes. This issue was partially overcome by the hybrid MPI/OpenMP approach which displayed a better scalability for a larger number of CPU cores (up to 64 CPUs in the tested systems).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Software for Sparse Tensor Decomposition on Emerging Computing Architectures

In this paper, we develop software for decomposing sparse tensors that is portable to and performant on a variety of multicore, manycore, and GPU computing architectures. The result is a single code whose performance matches optimized architecture-specific implementations. The key to a portable approach is to determine multiple levels of parallelism that can be mapped in different ways to different architectures, and we explain how to do this for the matricized tensor times Khatri--Rao product (MTTKRP), which is the key kernel in canonical polyadic tensor decomposition. Our implementation leverages the Kokkos framework, which enables a single code to achieve high performance across multiple architectures that differ in how they approach fine-grained parallelism. We also introduce a new construct for portable thread-local arrays, which we call compile-time polymorphic arrays. Not only are the specifics of our approaches and implementation interesting for tuning tensor computations, but they also provide a roadmap for developing other portable high-performance codes. As a last step in optimizing performance, we modify the MTTKRP algorithm itself to do a permuted traversal of tensor nonzeros to reduce atomic-write contention. Lastly, we test the performance of our implementation on 16- and 68-core Intel CPUs and the K80 and P100 NVIDIA GPUs, showing that we are competitive with state-of-the-art architecture-specific codes while having the advantage of being able to run on a variety of architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Cache Locality Optimization for Recursive Programs

We present an approach to optimize the cache locality for recursive programs by dynamically splicing--recursively interleaving--the execution of distinct function invocations. By utilizing data effect annotations, we identify concurrency and data reuse opportunities across function invocations and interleave them to reduce reuse distance. We present algorithms that efficiently track effects in recursive programs, detect interference and dependencies, and interleave execution of function invocations using user-level (non-kernel) lightweight threads. To enable multi-core execution, a program is parallelized using a nested fork/join programming model. Our cache optimization strategy is designed to work in the context of a random work stealing scheduler. We present an implementation using the MIT Cilk framework that demonstrates significant improvements in sequential and parallel performance, competitive with a state-of-the-art compile-time optimizer for loop programs and a domain- specific optimizer for stencil programs.

Lifflander, Jonathan↗
DOE OSTI2025

SPADES (Scalable Parallel Discrete Events Simulation) [SWR-24-99]

SPADES (Solver for PArallel Discrete Event Simulation) is an open-source parallel discrete event simulation (PDES) package built on the AMReX library. Targeted at solving discrete event systems in parallel, this software package aims to be performance portable and scalable on heterogeneous computing architectures, e.g., graphic processing units (GPU). SPADES implements optimistic synchronization with rollback through an implementation of the Time Warp algorithm. An alternative conservative synchronization approach is also implemented using the Lower Bound on Incoming Time Stamp. In our implementation, logical processes are represented as cells in a grid and event messages are represented as particles. SPADES supports various parallel decomposition strategies, including the use of the Message Passing Interface (MPI) and OpenMP threading. All major GPU architectures (e.g., Intel, AMD, NVIDIA) are supported through the use of performance portability functionalities implemented in AMReX. The SPADES software is released in NREL Software Record SWR-24-99 “SPADES (Scalable Parallel Discrete Events Simulation)”.

Henry de Frahan, Marc [National Renewable Energy L↗