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At least 73 records · Page 4

Update on Development of Mesh Generation Algorithms in MeshKit

MeshKit uses a graph-based design for coding all its meshing algorithms, which includes the Reactor Geometry (and mesh) Generation (RGG) algorithms. This report highlights the developmental updates of all the algorithms, results and future work. Parallel versions of algorithms, documentation and performance results are reported. RGG GUI design was updated to incorporate new features requested by the users; boundary layer generation and parallel RGG support were added to the GUI. Key contributions to the release, upgrade and maintenance of other SIGMA1 libraries (CGM and MOAB) were made. Several fundamental meshing algorithms for creating a robust parallel meshing pipeline in MeshKit are under development. Results and current status of automated, open-source and high quality nuclear reactor assembly mesh generation algorithms such as trimesher, quadmesher, interval matching and multi-sweeper are reported.

Jain, Rajeev↗

cuTS: Scaling Subgraph Isomorphism on Distributed Multi-GPUSystems Using Trie Based Data Structure

Subgraph isomorphism is a pattern-matching algorithm widely used in many domains such as chem-informatics, bioinformatics, databases, and social network analysis. It is computationally expensive and is a proven NP-hard problem. The massive parallelism offered by the GPU hardware is well suited for solving the subgraph isomorphism. However, current GPU implementations are far from the achievable performance. Moreover, the enormous memory requirement of current approaches limits the problem size that can be handled. This work analyzes the fundamental challenges associated with processing the subgraph isomorphism on GPUs and develops an efficient GPU hardware-aware implementation. We also develop a new GPU-friendly trie-based data structure to drastically reduce the intermediate storage space requirement. Hence, our approach runs larger benchmarks than the competitors. We also develop the first distributed sub-graph isomorphism algorithm for GPUs. Our experimental evaluation section demonstrates the efficacy of our approach by comparing the execution time and number of cases that we can handle against the state-of-the-art GPU implementations.

Xiang, Lizhi↗

Modeling Chemical Reactions in Classical Molecular Dynamics Simulations

An algorithm capable of incorporating multi-step reaction mechanisms into atomistic molecular dynamics (MD) simulations using traditional fixed valence force fields is proposed and implemented within the framework of LAMMPS (Large-scale Atomic Molecular Massively Parallel Simulator). This extension, referred to as fix bond/react, enables bonding topology modifications during a running MD simulation using pre- and post-reaction bonding templates to carry out a pre-specified reaction. Candidate reactants are first identified by interatomic separation, followed by the application of a generalized topology matching algorithm to confirm they match the pre-reaction template. This is followed by a topology conversion to match the post-reaction template and a dynamic relaxation to minimize high energy configurations. Two case studies, the condensation polymerization of nylon 6,6 and the formation of a highly-crosslinked epoxy, are simulated to demonstrate the robustness, stability, and speed of the algorithm. Improvements which could increase its utility are discussed.

Jacob R Gissinger↗

BM3DORNL

BM3DORNL is a high-performance, open-source library for removing streak and ring artifacts from computed-tomography (CT) data, developed for neutron imaging at Oak Ridge National Laboratory's Spallation Neutron Source (VENUS beamline) and applicable to X-ray CT as well. Ring artifacts — concentric rings in reconstructed slices caused by detector pixel-to-pixel response non-uniformities — appear as vertical streaks in the sinogram and degrade both image quality and quantitative analysis. BM3DORNL operates in the sinogram domain using an adaptation of the BM3D (block-matching and 3D collaborative filtering) algorithm (Dabov et al., 2007). It provides a dedicated streak-removal mode, a true multi-scale BM3D variant (after Mäkinen et al., 2021) that suppresses wide streaks single-scale methods miss, and an alternative Fourier–SVD method (~2.6× faster) combining FFT-based energy detection with rank-1 SVD. The computationally intensive core is implemented in Rust with parallel (Rayon) block matching, integral-image pre-screening, and optimized transforms, and is exposed through a simple Python API (with an optional GUI) so it integrates directly into existing tomography reconstruction pipelines. It processes both 2D sinograms and 3D sinogram stacks, is pip-installable for Linux and macOS, and is documented at https://bm3dornl.readthedocs.io.

Zhang, Chen [Oak Ridge National Laboratory (ORNL),↗

Scalable Parallel Methods for Analyzing Metagenomics Data at Extreme Scale

The field of bioinformatics and computational biology is currently experiencing a data revolution. The exciting prospect of making fundamental biological discoveries is fueling the rapid development and deployment of numerous cost-effective, high-throughput next-generation sequencing technologies. The result is that the DNA and protein sequence repositories are being bombarded with new sequence information. Databases are continuing to report a Moore’s law-like growth trajectory in their database sizes, roughly doubling every 18 months. In what seems to be a paradigm-shift, individual projects are now capable of generating billions of raw sequence data that need to be analyzed in the presence of already annotated sequence information. While it is clear that data-driven methods, such as sequencing homology detection, are becoming the mainstay in the field of computational life sciences, the algorithmic advancements essential for implementing complex data analytics at scale have mostly lagged behind. Sequence homology detection is central to a number of bioinformatics applications including genome sequencing and protein family characterization. Given millions of sequences, the goal is to identify all pairs of sequences that are highly similar (or “homologous”) on the basis of alignment criteria. While there are optimal alignment algorithms to compute pairwise homology, their deployment for large-scale is currently not feasible; instead, heuristic methods are used at the expense of quality. In this dissertation, we present the design and evaluation of a parallel implementation for conducting optimal homology detection on distributed memory supercomputers. Our approach uses a combination of techniques from asynchronous load balancing (viz. work stealing, dynamic task counters), data replication, and exact-matching filters to achieve homology detection at scale. Results for a collection of 2.56M sequences show parallel efficiencies of ~75-100% on up to 8K cores, representing a time-to-solution of 33 seconds. We extend this work with a detailed analysis of single-node sequence alignment performance using the latest CPU vector instruction set extensions. Preliminary results reveal that current sequence alignment algorithms are unable to fully utilize widening vector registers.

59 BASIC BIOLOGICAL SCIENCES↗

Throughput Measurements and Profile Analysis of Cloud Networks

Cloud networks utilize virtual connections to connect virtual machines distributed across cloud sites. They are increasingly deployed due to flexible provisioning using software and cost-effectiveness in not requiring to build physical network infrastructure. However, their extensive virtualization makes it unclear how well the established practices of conventional networks translate to them. Here, we study throughput measurements over a Google Cloud network using a matching hardware emulated conventional network, which provide production and exploratory conditions, respectively. The measurements span connections representing local, cross-continental and around the Earth distances. We study the effects of parallel flows, congestion control algorithms and retransmissions on the network throughput profile expressed as a function of RTT. We compare the throughput profile of Google Cloud network with those of emulated network under various loss conditions, including those too disruptive or expensive in the former. Our analysis based on the concave-convex shape and utilization-concavity coefficients of throughput profiles indicates an overall agreement of performance between the two networks, thereby justifying the use of conventional network emulations to analyze cloud networks. In terms of practical use, our study establishes that BBR and BBRv2 alpha TCP achieve higher throughput compared to loss-based congestion control algorithms under most network configurations, especially, under losses at large RTT.

Phanekham, Derek [Southern Methodist Univ., Dallas↗

Accuracy of the explicit energy-conserving particle-in-cell method for under-resolved simulations of capacitively coupled plasma discharges

The traditional explicit electrostatic momentum-conserving particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical stability and accuracy. The explicit electrostatic energy-conserving particle-in-cell algorithm alleviates this constraint with minimal modification to the traditional algorithm, retaining its simplicity, ease of parallelization, and acceleration on modern supercomputing architectures. In this article, we apply the algorithm to model a one-dimensional radio frequency capacitively coupled plasma discharge relevant to industrial applications. The energy-conserving approach closely matches the results from the momentum-conserving algorithm and retains accuracy even for cell sizes up to 8 times the electron Debye length. For even larger cells, the algorithm loses accuracy due to poor resolution of steep gradients within the radio frequency sheath. Accuracy can be recovered by adopting a non-uniform grid, which resolves the sheath and allows for cell sizes up to 32 times the electron Debye length in the quasi-neutral bulk of the discharge. The effect is an up to 8 times reduction in the number of required simulation cells, an improvement that can compound in higher-dimensional simulations. We therefore consider the explicit energy-conserving algorithm as a promising approach to significantly reduce the computational cost of full-scale device simulations and a pathway to delivering kinetic simulation capabilities of use to industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-D-207-04: GPU-Based 4D Cone-Beam CT Reconstruction Using Adaptive Meshing Method

Purpose: Due to the limited number of projections at each phase, the image quality of a four-dimensional cone-beam CT (4D-CBCT) is often degraded, which decreases the accuracy of subsequent motion modeling. One of the promising methods is the simultaneous motion estimation and image reconstruction (SMEIR) approach. The objective of this work is to enhance the computational speed of the SMEIR algorithm using adaptive feature-based tetrahedral meshing and GPU-based parallelization. Methods: The first step is to generate the tetrahedral mesh based on the features of a reference phase 4D-CBCT, so that the deformation can be well captured and accurately diffused from the mesh vertices to voxels of the image volume. After the mesh generation, the updated motion model and other phases of 4D-CBCT can be obtained by matching the 4D-CBCT projection images at each phase with the corresponding forward projections of the deformed reference phase of 4D-CBCT. The entire process of this 4D-CBCT reconstruction method is implemented on GPU, resulting in significantly increasing the computational efficiency due to its tremendous parallel computing ability. Results: A 4D XCAT digital phantom was used to test the proposed mesh-based image reconstruction algorithm. The image Result shows both bone structures and inside of the lung are well-preserved and the tumor position can be well captured. Compared to the previous voxel-based CPU implementation of SMEIR, the proposed method is about 157 times faster for reconstructing a 10 -phase 4D-CBCT with dimension 256×256×150. Conclusion: The GPU-based parallel 4D CBCT reconstruction method uses the feature-based mesh for estimating motion model and demonstrates equivalent image Result with previous voxel-based SMEIR approach, with significantly improved computational speed.

60 APPLIED LIFE SCIENCES↗

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerating the Mining of Influential Nodes in Complex Networks through Community Detection

Computing the set of influential nodes with a given size to ensure maximal spread of influence on a complex network is a challenging problem impacting multiple applications. A rigorous approach to influence maximization involves utilization of optimization routines that comes with a high computational cost. In this work, we propose to exploit the existence of communities in complex networks to accelerate the mining of influential seeds. We provide intuitive reasoning to explain why our approach should be able to provide speedups without significantly degrading the extent of the spread of influence when compared to the case of influence maximization without using the community information. Additionally, we have parallelized the complete workflow by leveraging an existing parallel implementation of the Louvain community detection algorithm. We then conduct a series of experiments on a dataset with three representative graphs to first verify our implementation and then demonstrate the speedups. Our method achieves speedups ranging from 3x - 28x for graphs with small number of communities while nearly matching or even exceeding the activation performance on the entire graph. Complexity analysis reveals that dramatic speedups are possible for larger graphs that contain a correspondingly larger number of communities. In addition to the speedups obtained from the utilization of the community structure, scalability results show up to 6.3x speedup on 20 cores relative to the baseline run on 2 cores. Finally, current limitations of the approach are outlined along with the planned next steps.

community detection↗

Automated Development of Accurate Algorithms and Efficient Codes for Computational Aeroacoustics

The simulation of sound generation and propagation in three space dimensions with realistic aircraft components is a very large time dependent computation with fine details. Simulations in open domains with embedded objects require accurate and robust algorithms for propagation, for artificial inflow and outflow boundaries, and for the definition of geometrically complex objects. The development, implementation, and validation of methods for solving these demanding problems is being done to support the NASA pillar goals for reducing aircraft noise levels. Our goal is to provide algorithms which are sufficiently accurate and efficient to produce usable results rapidly enough to allow design engineers to study the effects on sound levels of design changes in propulsion systems, and in the integration of propulsion systems with airframes. There is a lack of design tools for these purposes at this time. Our technical approach to this problem combines the development of new, algorithms with the use of Mathematica and Unix utilities to automate the algorithm development, code implementation, and validation. We use explicit methods to ensure effective implementation by domain decomposition for SPMD parallel computing. There are several orders of magnitude difference in the computational efficiencies of the algorithms which we have considered. We currently have new artificial inflow and outflow boundary conditions that are stable, accurate, and unobtrusive, with implementations that match the accuracy and efficiency of the propagation methods. The artificial numerical boundary treatments have been proven to have solutions which converge to the full open domain problems, so that the error from the boundary treatments can be driven as low as is required. The purpose of this paper is to briefly present a method for developing highly accurate algorithms for computational aeroacoustics, the use of computer automation in this process, and a brief survey of the algorithms that have resulted from this work. A review of computational aeroacoustics has recently been given by Lele.

Goodrich, John W.↗

ArborX 2.0

ArborX library tackles a problem of efficiently finding geometric objects that are close in space. Variations of this problem, such as finding the nearest neighbors of a point, or finding all objects within a certain distance, are inherent components of applications in many fields. The data may be large so that solving the problem efficiently may require significant computational resources, such as multiple processors or accelerators such as general purpose GPUs. ArborX' main advantage in its ability to solve large problems efficiently utilizing a combination of distributed and on-node parallelism. ArborX can be run efficiently on a wide variety of hardware, including GPUs from different vendors, which distinguishes it from other available libraries which typically choose only few of these. The other advantage is that it supports both types of user problems: spatial problems (useful for intersections and finding objects within certain distance), and nearest neighbor problems. ArborX also supports flexible interface in its interaction with a user. Particularly, it allows a user to call user's own function on a positive match, a functionality not rarely available in other libraries. ArborX implements construction and traversal algorithms using efficient tree structures, such as bounding volume hierarchy (BVH). At its core, ArborX uses linear BVH for its low construction cost and sufficient quality. ArborX implements both spatial and nearest-neighbor traversal algorithms. ArborX also provides several clustering algorithms (minimum spanning tree, DBSCAN, HDBSCAN*), interpolation using minimum least squares and ray tracing. ArborX is written using C++, and is parallelized using the message passing interface (MPI) for the distributed communication, and the Kokkos library for on-node parallelism. This approach allows ArborX to be run on a wide variety of hardware, from common laptops and desktops to supercomputers while using the same codebase.

Prokopenko, Andrey [Oak Ridge National Laboratory ↗

WE-G-18A-04: 3D Dictionary Learning Based Statistical Iterative Reconstruction for Low-Dose Cone Beam CT Imaging

Purpose: To develop a 3D dictionary learning based statistical reconstruction algorithm on graphic processing units (GPU), to improve the quality of low-dose cone beam CT (CBCT) imaging with high efficiency. Methods: A 3D dictionary containing 256 small volumes (atoms) of 3x3x3 voxels was trained from a high quality volume image. During reconstruction, we utilized a Cholesky decomposition based orthogonal matching pursuit algorithm to find a sparse representation on this dictionary basis of each patch in the reconstructed image, in order to regularize the image quality. To accelerate the time-consuming sparse coding in the 3D case, we implemented our algorithm in a parallel fashion by taking advantage of the tremendous computational power of GPU. Evaluations are performed based on a head-neck patient case. FDK reconstruction with full dataset of 364 projections is used as the reference. We compared the proposed 3D dictionary learning based method with a tight frame (TF) based one using a subset data of 121 projections. The image qualities under different resolutions in z-direction, with or without statistical weighting are also studied. Results: Compared to the TF-based CBCT reconstruction, our experiments indicated that 3D dictionary learning based CBCT reconstruction is able to recover finer structures, to remove more streaking artifacts, and is less susceptible to blocky artifacts. It is also observed that statistical reconstruction approach is sensitive to inconsistency between the forward and backward projection operations in parallel computing. Using high a spatial resolution along z direction helps improving the algorithm robustness. Conclusion: 3D dictionary learning based CBCT reconstruction algorithm is able to sense the structural information while suppressing noise, and hence to achieve high quality reconstruction. The GPU realization of the whole algorithm offers a significant efficiency enhancement, making this algorithm more feasible for potential clinical application. A high zresolution is preferred to stabilize statistical iterative reconstruction. This work was supported in part by NIH(1R01CA154747-01), NSFC((No. 61172163), Research Fund for the Doctoral Program of Higher Education of China (No. 20110201110011), China Scholarship Council.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Streaming data analytics via message passing with application to graph algorithms

The need to process streaming data, which arrives continuously at high-volume in real-time, arises in a variety of contexts including data produced by experiments, collections of environmental or network sensors, and running simulations. Streaming data can also be formulated as queries or transactions which operate on a large dynamic data store, e.g. a distributed database. We describe a lightweight, portable framework named PHISH which enables a set of independent processes to compute on a stream of data in a distributed-memory parallel manner. Datums are routed between processes in patterns defined by the application. PHISH can run on top of either message-passing via MPI or sockets via ZMQ. The former means streaming computations can be run on any parallel machine which supports MPI; the latter allows them to run on a heterogeneous, geographically dispersed network of machines. We illustrate how PHISH can support streaming MapReduce operations, and describe streaming versions of three algorithms for large, sparse graph analytics: triangle enumeration, subgraph isomorphism matching, and connected component finding. Lastly, we also provide benchmark timings for MPI versus socket performance of several kernel operations useful in streaming algorithms.

97 MATHEMATICS AND COMPUTING↗

Comparative Implementation of High Performance Computing for Power System Dynamic Simulations

Dynamic simulation for transient stability assessment is one of the most important, but intensive, computations for power system planning and operation. Present commercial software is mainly designed for sequential computation to run a single simulation, which is very time consuming with a single processer. The application of High Performance Computing (HPC) to dynamic simulations is very promising in accelerating the computing process by parallelizing its kernel algorithms while maintaining the same level of computation accuracy. This paper describes the comparative implementation of four parallel dynamic simulation schemes in two state-of-the-art HPC environments: Message Passing Interface (MPI) and Open Multi-Processing (OpenMP). These implementations serve to match the application with dedicated multi-processor computing hardware and maximize the utilization and benefits of HPC during the development process.

97 MATHEMATICS AND COMPUTING↗

NASA Tech Briefs, March 2011

Topics covered include: Optimal Tuner Selection for Kalman-Filter-Based Aircraft Engine Performance Estimation; Airborne Radar Interferometric Repeat-Pass Processing; Plug-and-Play Environmental Monitoring Spacecraft Subsystem; Power-Combined GaN Amplifier with 2.28-W Output Power at 87 GHz; Wallops Ship Surveillance System; Source Lines Counter (SLiC) Version 4.0; Guidance, Navigation, and Control Program; Single-Frame Terrain Mapping Software for Robotic Vehicles; Auto Draw from Excel Input Files; Observation Scheduling System; CFDP for Interplanetary Overlay Network; X-Windows Widget for Image Display; Binary-Signal Recovery; Volumetric 3D Display System with Static Screen; MMIC Replacement for Gunn Diode Oscillators; Feature Acquisition with Imbalanced Training Data; Mount Protects Thin-Walled Glass or Ceramic Tubes from Large Thermal and Vibration Loads; Carbon Nanotube-Based Structural Health Monitoring Sensors; Wireless Inductive Power Device Suppresses Blade Vibrations; Safe, Advanced, Adaptable Isolation System Eliminates the Need for Critical Lifts; Anti-Rotation Device Releasable by Insertion of a Tool; A Magnetically Coupled Cryogenic Pump; Single Piezo-Actuator Rotary-Hammering Drill; Fire-Retardant Polymeric Additives; Catalytic Generation of Lift Gases for Balloons; Ionic Liquids to Replace Hydrazine; Variable Emittance Electrochromics Using Ionic Electrolytes and Low Solar Absorptance Coatings; Spacecraft Radiator Freeze Protection Using a Regenerative Heat Exchanger; Multi-Mission Power Analysis Tool; Correction for Self-Heating When Using Thermometers as Heaters in Precision Control Applications; Gravitational Wave Detection with Single-Laser Atom Interferometers; Titanium Alloy Strong Back for IXO Mirror Segments; Improved Ambient Pressure Pyroelectric Ion Source; Multi-Modal Image Registration and Matching for Localization of a Balloon on Titan; Entanglement in Quantum-Classical Hybrid; Algorithm for Autonomous Landing; Quantum-Classical Hybrid for Information Processing; Small-Scale Dissipation in Binary-Species Transitional Mixing Layers; Superpixel-Augmented Endmember Detection for Hyperspectral Images; Coding for Parallel Links to Maximize the Expected Value of Decodable Messages; and Microwave Tissue Soldering for Immediate Wound Closure.

Source record↗

Supervised enhancer prediction with epigenetic pattern recognition and targeted validation

Enhancers are important non-coding elements, but they have traditionally been hard to characterize experimentally. The development of massively parallel assays allows the characterization of large numbers of enhancers for the first time. Here, we developed a framework using Drosophila STARR-seq to create shape-matching filters based on meta-profiles of epigenetic features. We integrated these features with supervised machine-learning algorithms to predict enhancers. We further demonstrated that our model could be transferred to predict enhancers in mammals. We comprehensively validated the predictions using a combination of in vivo and in vitro approaches, involving transgenic assays in mice and transduction-based reporter assays in human cell lines (153 enhancers in total). The results confirmed that our model can accurately predict enhancers in different species without re-parameterization. Finally, we examined the transcription factor binding patterns at predicted enhancers versus promoters. Here, we demonstrated that these patterns enable the construction of a secondary model that effectively distinguishes enhancers and promoters.

59 BASIC BIOLOGICAL SCIENCES↗

Adaptive track scheduling to optimize concurrency and vectorization in GeantV

The GeantV project is focused on the R&D of new particle transport techniques to maximize parallelism on multiple levels, profiting from the use of both SIMD instructions and co-processors for the CPU-intensive calculations specific to this type of applications. In our approach, vectors of tracks belonging to multiple events and matching different locality criteria must be gathered and dispatched to algorithms having vector signatures. While the transport propagates tracks and changes their individual states, data locality becomes harder to maintain. The scheduling policy has to be changed to maintain efficient vectors while keeping an optimal level of concurrency. The model has complex dynamics requiring tuning the thresholds to switch between the normal regime and special modes, i.e. prioritizing events to allow flushing memory, adding new events in the transport pipeline to boost locality, dynamically adjusting the particle vector size or switching between vector to single track mode when vectorization causes only overhead. Lastly, this work requires a comprehensive study for optimizing these parameters to make the behaviour of the scheduler self-adapting, presenting here its initial results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗