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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

OpenACC offloading of the MFC compressible multiphase flow solver on AMD and NVIDIA GPUs

GPUs are the heart of the latest generations of supercomputers. We efficiently accelerate a compressible multiphase flow solver via OpenACC on NVIDIA and AMD Instinct GPUs. Optimization is accomplished by specifying the directive clauses gang vector and collapse. Further speedups of six and ten times are achieved by packing user-defined types into coalesced multidimensional arrays and manual inlining via metaprogramming. Additional optimizations yield seven-times speedup of array packing and thirty-times speedup of select kernels on Frontier. Weak scaling efficiencies of 97% and 95% are observed when scaling to 50% of Summit and 87% of Frontier. Strong scaling efficiencies of 84% and 81% are observed when increasing the device count by a factor of 8 and 16 on V100 and MI250X hardware. The strong scaling efficiency of AMD’s MI250X increases to 92% when increasing the device count by a factor of 16 when GPU-aware MPI is used for communication.

Wilfong, Benjamin↗
DOE OSTI2017

A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

OptZConfig: Efficient Parallel Optimization of Lossy Compression Configuration

Lossless compressors have very low compression ratios that do not meet the needs of today's large-scale scientific applications that produce vast volumes of data. Error-bounded lossy compression (EBLC) is considered a critical technique for the success of scientific research. Although EBLC allows users to set an error bound for the compression, users have been unable to specify the requirements on the compression quality, limiting practical use. Our contributions are: (1) We formulate the problem of configuring EBLC to preserve a user-defined metric as an optimization problem. This allows many classes of new metrics to be preserved, which improves over current practices. (2) We present a framework, OptZConfig, that can adapt to improvements in the search algorithm, compressor, and metrics with minimal changes, enabling future advancements in this area. (3) We demonstrate the advantages of our approach against the leading methods to configure compressors to preserve specific metrics. Here, our approach improves compression ratios against a specialized compressor by up to 3 x, has a 56x speedup over FRaZ, 1000x speedup over MGARD-QOI post tuning, and 110x speedup over systematic approaches which had not been bounded by compressors before.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Development of a Stiffness-Based Chemistry Load Balancing Scheme, and Optimization of Input/Output and Communication, to Enable Massively Parallel High-Fidelity Internal Combustion Engine Simulations

A closed-cycle gasoline compression ignition engine simulation near top dead center (TDC) was used to profile the performance of a parallel commercial engine computational fluid dynamics code, as it was scaled on up to 4096 cores of an IBM Blue Gene/Q supercomputer. The test case has 9 million cells near TDC, with a fixed mesh size of 0.15 mm, and was run on configurations ranging from 128 to 4096 cores. Profiling was done for a small duration of 0.11 crank angle degrees near TDC during ignition. Optimization of input/output performance resulted in a significant speedup in reading restart files, and in an over 100-times speedup in writing restart files and files for post-processing. Improvements to communication resulted in a 1400-times speedup in the mesh load balancing operation during initialization, on 4096 cores. An improved, “stiffness-based” algorithm for load balancing chemical kinetics calculations was developed, which results in an over 3-times faster run-time near ignition on 4096 cores relative to the original load balancing scheme. With this improvement to load balancing, the code achieves over 78% scaling efficiency on 2048 cores, and over 65% scaling efficiency on 4096 cores, relative to 256 cores.

CFD, Mira, Supercomputing, High Performance Comput↗
DOE OSTI2024

Toward Polydisperse Flows With MFIX-EXA

In the presence of large size disparities, single-grid neighbor search algorithms lead to inflated neighbor lists that significantly degrade the performance of Lagrangian particle solvers. If Eulerian–Lagrangian (EL) frameworks are to remain performant when simulating realistic systems, improved neighbor detection approaches must be adopted. To this end, we consider the application of a multigrid neighbor search (MGNS) algorithm in the mfix-exa software package, an exascale EL solver built upon the AMReX library. Here, details regarding the implementation and verification of MGNS are provided along with speedup curves for a bidisperse mixing layer. MGNS is shown to yield up to 15$\times$ speedup on CPU and 6$\times$ speedup on GPU for the problems considered here. The mfix-exa software is then validated for a variety of polydisperse flows. Finally, a brief discussion is given for how dynamic MGNS may be completed, with application to spatially varying particle size distributions.

42 ENGINEERING↗
DOE OSTI2011

Ultrafast convolution/superposition using tabulated and exponential kernels on GPU

Purpose: Collapsed-cone convolution/superposition (CCCS) dose calculation is the workhorse for IMRT dose calculation. The authors present a novel algorithm for computing CCCS dose on the modern graphic processing unit (GPU). Methods: The GPU algorithm includes a novel TERMA calculation that has no write-conflicts and has linear computation complexity. The CCCS algorithm uses either tabulated or exponential cumulative-cumulative kernels (CCKs) as reported in literature. The authors have demonstrated that the use of exponential kernels can reduce the computation complexity by order of a dimension and achieve excellent accuracy. Special attentions are paid to the unique architecture of GPU, especially the memory accessing pattern, which increases performance by more than tenfold. Results: As a result, the tabulated kernel implementation in GPU is two to three times faster than other GPU implementations reported in literature. The implementation of CCCS showed significant speedup on GPU over single core CPU. On tabulated CCK, speedups as high as 70 are observed; on exponential CCK, speedups as high as 90 are observed. Conclusions: Overall, the GPU algorithm using exponential CCK is 1000-3000 times faster over a highly optimized single-threaded CPU implementation using tabulated CCK, while the dose differences are within 0.5% and 0.5 mm. This ultrafast CCCS algorithm will allow many time-sensitive applications to use accurate dose calculation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Fast optimization and dose calculation in scanned ion beam therapy

Purpose: Particle therapy (PT) has advantages over photon irradiation on static tumors. An increased biological effectiveness and active target conformal dose shaping are strong arguments for PT. However, the sensitivity to changes of internal geometry complicates the use of PT for moving organs. In case of interfractionally moving objects adaptive radiotherapy (ART) concepts known from intensity modulated radiotherapy (IMRT) can be adopted for PT treatments. One ART strategy is to optimize a new treatment plan based on daily image data directly before a radiation fraction is delivered [treatment replanning (TRP)]. Optimizing treatment plans for PT using a scanned beam is a time consuming problem especially for particles other than protons where the biological effective dose has to be calculated. For the purpose of TRP, fast optimization and fast dose calculation have been implemented into the GSI in-house treatment planning system (TPS) TRiP98. Methods: This work reports about the outcome of a code analysis that resulted in optimization of the calculation processes as well as implementation of routines supporting parallel execution of the code. To benchmark the new features, the calculation time for therapy treatment planning has been studied. Results: Compared to the original version of the TPS, calculation times for treatment planning (optimization and dose calculation) have been improved by a factor of 10 with code optimization. The parallelization of the TPS resulted in a speedup factor of 12 and 5.5 for the original version and the code optimized version, respectively. Hence the total speedup of the new implementation of the authors' TPS yielded speedup factors up to 55. Conclusions: The improved TPS is capable of completing treatment planning for ion beam therapy of a prostate irradiation considering organs at risk in this has been overseen in the review process. Also see below 6 min.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-37: A GPU-Based Pencil Beam Algorithm for Dose Calculations in Proton Radiation Therapy

Purpose: Recent developments in radiation therapy have been focused on applications of charged particles, especially protons. Over the years several dose calculation methods have been proposed in proton therapy. A common characteristic of all these methods is their extensive computational burden. In the current study we present for the first time, to our best knowledge, a GPU-based PBA for proton dose calculations in Matlab. Methods: In the current study we employed an analytical expression for the protons depth dose distribution. The central-axis term is taken from the broad-beam central-axis depth dose in water modified by an inverse square correction while the distribution of the off-axis term was considered Gaussian. The serial code was implemented in MATLAB and was launched on a desktop with a quad core Intel Xeon X5550 at 2.67GHz with 8 GB of RAM. For the parallelization on the GPU, the parallel computing toolbox was employed and the code was launched on a GTX 770 with Kepler architecture. The performance comparison was established on the speedup factors. Results: The performance of the GPU code was evaluated for three different energies: low (50 MeV), medium (100 MeV) and high (150 MeV). Four square fields were selected for each energy, and the dose calculations were performed with both the serial and parallel codes for a homogeneous water phantom with size 300×300×300 mm3. The resolution of the PBs was set to 1.0 mm. The maximum speedup of ∼127 was achieved for the highest energy and the largest field size. Conclusion: A GPU-based PB algorithm for proton dose calculations in Matlab was presented. A maximum speedup of ∼127 was achieved. Future directions of the current work include extension of our method for dose calculation in heterogeneous phantoms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Exploiting communication concurrency on high performance computing systems

Although logically available, applications may not exploit enough instantaneous communication concurrency to maximize hardware utilization on HPC systems. This is exacerbated in hybrid programming models such as SPMD+OpenMP. We present the design of a "multi-threaded" runtime able to transparently increase the instantaneous network concurrency and to provide near saturation bandwidth, independent of the application configuration and dynamic behavior. The runtime forwards communication requests from application level tasks to multiple communication servers. Our techniques alleviate the need for spatial and temporal application level message concurrency optimizations. Experimental results show improved message throughput and bandwidth by as much as 150% for 4KB bytes messages on InfiniBand and by as much as 120% for 4KB byte messages on Cray Aries. For more complex operations such as all-to-all collectives, we observe as much as 30% speedup. This translates into 23% speedup on 12,288 cores for a NAS FT implemented using FFTW. We also observe as much as 76% speedup on 1,500 cores for an already optimized UPC+OpenMP geometric multigrid application using hybrid parallelism.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Distributed Halide

Many image processing tasks are naturally expressed as a pipeline of small computational kernels known as stencils. Halide is a popular domain-specific language and compiler designed to implement image processing algorithms. Halide uses simple language constructs to express what to compute and a separate scheduling co-language for expressing when and where to perform the computation. This approach has demonstrated performance comparable to or better than hand-optimized code. Until now, however, Halide has been restricted to parallel shared memory execution, limiting its performance for memory-bandwidth-bound pipelines or large-scale image processing tasks. We present an extension to Halide to support distributed-memory parallel execution of complex stencil pipelines. These extensions compose with the existing scheduling constructs in Halide, allowing expression of complex computation and communication strategies. Existing Halide applications can be distributed with minimal changes, allowing programmers to explore the tradeoff between recomputation and communication with little effort. Approximately 10 new of lines code are needed even for a 200 line, 99 stage application. On nine image processing benchmarks, our extensions give up to a 1.4× speedup on a single node over regular multithreaded execution with the same number of cores, by mitigating the effects of non-uniform memory access. The distributed benchmarks achieve up to 18× speedup on a 16 node testing machine and up to 57× speedup on 64 nodes of the NERSC Cori supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Accurate, Fast and Scalable Kernel Ridge Regression on Parallel and Distributed Systems

Kernel Ridge Regression (KRR) is a fundamental method in machine learning. Given an n-by-d data matrix as input, a traditional implementation requires Θ(n2) memory to form an n-by-n kernel matrix and Θ(n3) flops to compute the final model. These time and storage costs prohibit KRR from scaling up to large datasets. For example, even on a relatively small dataset (a 520k-by-90 input requiring 357 MB), KRR requires 2 TB memory just to store the kernel matrix. Additionally, the reason is that n usually is much larger than d for real-world applications. On the other hand, weak scaling becomes a problem: if we keep d and n/p fixed as p grows (p is # machines), the memory needed grows as Θ(p) per processor and the flops as Θ(p2) per processor. In the perfect weak scaling situation, both the memory needed and the flops grow as Θ(1) per processor (i.e. memory and flops are constant). The traditional Distributed KRR implementation (DKRR) only achieved 0.32% weak scaling efficiency from 96 to 1536 processors. In this work, we propose two new methods to address these problems: the Balanced KRR (BKRR) and K-means KRR (KKRR). These methods consider alternative ways to partition the input dataset into p different parts, generating p different models, and then selecting the best model among them. Compared to a conventional implementation, KKRR2 (optimized version of KKRR) improves the weak scaling efficiency from 0.32% to 38% and achieves a 591x speedup for getting the same accuracy by using the same data and the same hardware (1536 processors). BKRR2 (optimized version of BKRR) achieves a higher accuracy than the current fastest method using less training time for a variety of datasets. For the applications requiring only approximate solutions, BKRR2 improves the weak scaling efficiency to 92% and achieves 3505x speedup (theoretical speedup: 4096x).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Toward Large-Scale Image Segmentation on Summit

Semantic segmentation of images is an important computer vision task that emerges in a variety of application domains such as medical imaging, robotic vision and autonomous vehicles to name a few. While these domain-specific image analysis tasks involve relatively small image sizes (~ 10 2 × 10 2 ), there are many applications that need to train machine learning models on image data with extents that are orders of magnitude larger (~10 4 × 10 4 ). Training deep neural network (DNN) models on large extent images is extremely memory-intensive and often exceeds the memory limitations of a single graphical processing unit, a hardware accelerator of choice for computer vision workloads. Here, an efficient, sample parallel approach to train U-Net models on large extent image data sets is presented. Its advantages and limitations are analyzed and near-linear strong-scaling speedup demonstrated on 256 nodes (1536 GPUs) of the Summit supercomputer. Using a single node of the Summit supercomputer, an early evaluation of a recently released model parallel framework called GPipe is demonstrated to deliver ~ 2X speedup in executing a U-Net model with an order of magnitude larger number of trainable parameters than reported before. Performance bottlenecks for pipelined training of U-Net models are identified and mitigation strategies to improve the speedups are discussed. Together, these results open up the possibility of combining both approaches into a unified scalable pipelined and data parallel algorithm to efficiently train U-Net models with very large receptive fields on data sets of ultra-large extent images.

Seal, Sudip↗
DOE OSTI2022

Direction-optimizing Label Propagation Framework for Structure Detection in Graphs: Design, Implementation, and Experimental Analysis

Label Propagation is not only a well-known machine learning algorithm for classification but also an effective method for discovering communities and connected components in networks. We propose a new Direction-optimizing Label Propagation Algorithm (DOLPA) framework that enhances the performance of the standard Label Propagation Algorithm (LPA), increases its scalability, and extends its versatility and application scope. As a central feature, the DOLPA framework relies on the use of frontiers and alternates between label push and label pull operations to attain high performance. It is formulated in such a way that the same basic algorithm can be used for finding communities or connected components in graphs by only changing the objective function used. Additionally, DOLPA has parameters for tuning the processing order of vertices in a graph to reduce the number of edges visited and improve the quality of solution obtained. We present the design and implementation of the enhanced algorithm as well as our shared-memory parallelization of it using OpenMP. We also present an extensive experimental evaluation of our implementations using the LFR benchmark and real-world networks drawn from various domains. Compared with an implementation of LPA for community detection available in a widely used network analysis software, we achieve at most five times the F-Score while maintaining similar runtime for graphs with overlapping communities. We also compare DOLPA against an implementation of the Louvain method for community detection using the same LFR-graphs and show that DOLPA achieves about three times the F-Score at just 10% of the runtime. For connected component decomposition, our algorithm achieves orders of magnitude speedups over the basic LP-based algorithm on large-diameter graphs, up to 13.2× speedup over the Shiloach-Vishkin algorithm, and up to 1.6× speedup over Afforest on an Intel Xeon processor using 40 threads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

QASMTrans: A QASM Quantum Transpiler Framework for NISQ Devices

In quantum computing, transpilation plays a crucial role in converting high-level, machine-independent quantum circuits into circuits specially for a quantum device, considering factors such as basis gate set, topology, error profile, etc. Yet, the efficiency of transpilation remains a significant bottleneck, particularly when dealing with very large QASM level input files. In this paper, we present QASMTrans, a C++ based high-performance quantum transpiler framework that can demonstrate on average 50-100× speedups compared to the internal transpiler of Qiskit. Particularly, for large dense circuits such as ’uccsd n24’ and ’qft n320’ incorporating millions of gates, QASMTrans can successfully transpile in 69s and 31s, respectively, while Qiskit failed to finish in one hour. Using QASMTrans as the baseline, it becomes more feasible to explore much larger design space and impose more comprehensive compiler optimizations.

Hua, Fei↗
DOE OSTI2017

Acceleration of the IMplicit–EXplicit nonhydrostatic unified model of the atmosphere on manycore processors

We present the acceleration of an IMplicit-EXplicit (IMEX) nonhydrostatic atmospheric model on manycore processors such as graphic processing units (GPUs) and Intel's Many Integrated Core (MIC) architecture. IMEX time integration methods sidestep the constraint imposed by the Courant-Friedrichs-Lewy condition on explicit methods through corrective implicit solves within each time step. In this work, we implement and evaluate the performance of IMEX on manycore processors relative to explicit methods. Using 3D-IMEX at Courant number C = 15, we obtained a speedup of about 4x relative to an explicit time stepping method run with the maximum allowable C = 1. Moreover, the unconditional stability of IMEX with respect to the fast waves means the speedup can increase significantly with the Courant number as long as the accuracy of the resulting solution is acceptable. We show a speedup of 100x at C = 150 using 1D-IMEX to demonstrate this point. Several improvements on the IMEX procedure were necessary in order to outperform our results with explicit methods: (a) reducing the number of degrees of freedom of the IMEX formulation by forming the Schur complement, (b) formulating a horizontally explicit vertically implicit 1D-IMEX scheme that has a lower workload and better scalability than 3D-IMEX, (c) using high-order polynomial preconditioners to reduce the condition number of the resulting system, and (d) using a direct solver for the 1D-IMEX method by performing and storing LU factorizations once to obtain a constant cost for any Courant number. Without all of these improvements, explicit time integration methods turned out to be difficult to beat. We discuss in detail the IMEX infrastructure required for formulating and implementing efficient methods on manycore processors. Several parametric studies are conducted to demonstrate the gain from each of the abovementioned improvements. Lastly, we validate our results with standard benchmark problems in numerical weather prediction and evaluate the performance and scalability of the IMEX method using up to 4192 GPUs and 16 Knights Landing processors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

High-throughput virtual laboratory for drug discovery using massive datasets

Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer, allowing an average molecular docking of 19,028 compounds per second. Over one billion compounds were docked to two SARS-CoV-2 protein structures with full optimization of ligand position and 20 poses per docking, each in under 24 hours. GPU acceleration and high-throughput optimizations of the docking program produced 350× mean speedup over the CPU version (50× speedup per node). GPU acceleration of both feature calculation for machine-learning based scoring and distributed database queries reduced processing of the 2.4 TB output by orders of magnitude. The resulting 50× speedup for the full pipeline reduces an initial 43 day runtime to 21 hours per protein for providing high-scoring compounds to experimental collaborators for validation assays.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

ConnectIt: a framework for static and incremental parallel graph connectivity algorithms

Connected components is a fundamental kernel in graph applications. The fastest existing multicore algorithms for solving graph connectivity are based on some form of edge sampling and/or linking and compressing trees. However, many combinations of these design choices have been left unexplored. In this paper, we design the ConnectIt framework, which provides different sampling strategies as well as various tree linking and compression schemes. ConnectIt enables us to obtain several hundred new variants of connectivity algorithms, most of which extend to computing spanning forest. In addition to static graphs, we also extend ConnectIt to support mixes of insertions and connectivity queries in the concurrent setting. We present an experimental evaluation of ConnectIt on a 72-core machine, which we believe is the most comprehensive evaluation of parallel connectivity algorithms to date. Compared to a collection of state-of-the-art static multicore algorithms, we obtain an average speedup of 12.4x (2.36x average speedup over the fastest existing implementation for each graph). Using ConnectIt, we are able to compute connectivity on the largest publicly-available graph (with over 3.5 billion vertices and 128 billion edges) in under 10 seconds using a 72-core machine, providing a 3.1x speedup over the fastest existing connectivity result for this graph, in any computational setting. For our incremental algorithms, we show that our algorithms can ingest graph updates at up to several billion edges per second. To guide the user in selecting the best variants in ConnectIt for different situations, we provide a detailed analysis of the different strategies. Finally, we show how the techniques in ConnectIt can be used to speed up two important graph applications: approximate minimum spanning forest and SCAN clustering.

Computer Science↗
DOE OSTI2010

Optimizing the performance and structure of the D0 Collie confidence limit evaluator

D0 Collie is a program used to perform limit calculations based on ensembles of pseudo-experiments ('PEs'). Since the application of this program to the crucial Higgs mass limit is quite CPU intensive, it has been deemed important to carefully review this program, with an eye toward identifying and implementing potential performance improvements. At the same time, we identify any coding errors or opportunities for potential structural (or algorithm) improvement discovered in the course of gaining sufficient understanding of the workings of Collie to sensibly explore for optimizations. Based on a careful analysis of the program, a series of code changes with potential for improving performance has been identified. The implementation and evaluation of the most important parts of this series has been done, with gratifying speedup results. The bottom line: We have identified and implemented changes leading to a factor of 2.19 speedup in the example program provided, and expected to translate to a factor of roughly 4 speedup in typical realistic usage.

99 GENERAL AND MISCELLANEOUS↗