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DOE OSTI2023

An Open-Source Parallel EMT Simulation Framework: Preprint

As the integration level of inverter-based resources (IBR) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗

DOE OSTI2018

Persistent Octrees for Parallel Mesh Refinement Through Non-Volatile Byte-Addressable Memory

We report that octree-based mesh adaptation has enabled simulations of complex physical phenomena. Existing meshing algorithms were proposed with the assumption that computer memory is volatile. Consequently, for failure recovery, the in-core algorithms need to save memory states as snapshots with slow file I/Os. The out-of-core algorithms store octants on disks for persistence. However, neither of them was designed to leverage unique characteristics of non-volatile byte-addressable memory (NVBM). In this paper, we propose a novel data structure Distributed Persistent Merged octree (DPM-octree) for both meshing and in-memory storage of persistent octrees using NVBM. It is a multi-version data structure and can recover from failures using its earlier persistent version stored in NVBM. In addition, we design a feature-directed sampling approach to help dynamically transform the DPM-octree layout for reducing NVBM-induced memory write latency. DPM-octree uses parity trees which are created using erasure coding and stored in NVBM to support low-latency in-memory octant recovery after data loss. DPM-octree has been successfully integrated with Gerris software for simulation of fluid dynamics. Finally, our experimental results with real-world scientific workloads show that DPM-octree scales up to 1.1 billion mesh elements with 1000 processors on the Titan supercomputer.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

CLAIRE—Parallelized Diffeomorphic Image Registration for Large-Scale Biomedical Imaging Applications

We study the performance of CLAIRE—a diffeomorphic multi-node, multi-GPU image-registration algorithm and software—in large-scale biomedical imaging applications with billions of voxels. At such resolutions, most existing software packages for diffeomorphic image registration are prohibitively expensive. As a result, practitioners first significantly downsample the original images and then register them using existing tools. Our main contribution is an extensive analysis of the impact of downsampling on registration performance. We study this impact by comparing full-resolution registrations obtained with CLAIRE to lower resolution registrations for synthetic and real-world imaging datasets. Our results suggest that registration at full resolution can yield a superior registration quality—but not always. For example, downsampling a synthetic image from 10243 to 2563 decreases the Dice coefficient from 92% to 79%. However, the differences are less pronounced for noisy or low contrast high resolution images. CLAIRE allows us not only to register images of clinically relevant size in a few seconds but also to register images at unprecedented resolution in reasonable time. The highest resolution considered are CLARITY images of size 2816×3016×1162. To the best of our knowledge, this is the first study on image registration quality at such resolutions.

Himthani, Naveen↗

DOE OSTI2016

DSD2D-FLS 2010: Bdzil's 2010 DSD Code Base; Computing tb and Dn with Edits to Reduce the Noise in the Dn Field Near HE Boundaries

The full level-set function code, DSD3D, is fully described in LA-14336 (2007) [1]. This ASCI-supported, DSD code project was the last such LANL DSD code project that I was involved with before my retirement in 2007. My part in the project was to design and build the core DSD3D solver, which was to include a robust DSD boundary condition treatment. A robust boundary condition treatment was required, since for an important local “customer,” the only description of the explosives’ boundary was through volume fraction data. Given this requirement, the accuracy issues I had encountered with our “fast-tube,” narrowband, DSD2D solver, and the difficulty we had building an efficient MPI-parallel version of the narrowband DSD2D, I decided DSD3D should be built as a full level-set function code, using a totally local DSD boundary condition algorithm for the level-set function, phi, which did not rely on the gradient of the level-set function being one, |grad(phi)| = 1. The narrowband DSD2D solver was built on the assumption that |grad(phi)| could be driven to one, and near the boundaries of the explosive this condition was not being satisfied. Since the narrowband is typically no more than10*dx wide, narrowband methods are discrete methods with a fixed, non-resolvable error, where the error is related to the thickness of the band: the narrower the band the larger the errors. Such a solution represents a discrete approximation to the true solution and does not limit to the solution of the underlying PDEs under grid resolution.The full level-set function code, DSD3D, is fully described in LA-14336 (2007) [1]. This ASCI-supported, DSD code project was the last such LANL DSD code project that I was involved with before my retirement in 2007. My part in the project was to design and build the core DSD3D solver, which was to include a robust DSD boundary condition treatment. A robust boundary condition treatment was required, since for an important local “customer,” the only description of the explosives’ boundary was through volume fraction data. Given this requirement, the accuracy issues I had encountered with our “fast-tube,” narrowband, DSD2D solver, and the difficulty we had building an efficient MPI-parallel version of the narrowband DSD2D, I decided DSD3D should be built as a full level-set function code, using a totally local DSD boundary condition algorithm for the level-set function, phi, which did not rely on the gradient of the level-set function being one, |grad(phi)| = 1. The narrowband DSD2D solver was built on the assumption that |grad(phi)| could be driven to one, and near the boundaries of the explosive this condition was not being satisfied. Since the narrowband is typically no more than10*dx wide, narrowband methods are discrete methods with a fixed, non-resolvable error, where the error is related to the thickness of the band: the narrower the band the larger the errors. Such a solution represents a discrete approximation to the true solution and does not limit to the solution of the underlying PDEs under grid resolution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

How to estimate the 3D power spectrum of the Lyman-α forest

Here, we derive and numerically implement an algorithm for estimating the 3D power spectrum of the Lyman-α (Lyα) forest flux fluctuations. The algorithm exploits the unique geometry of Lyα forest data to efficiently measure the cross-spectrum between lines of sight as a function of parallel wavenumber, transverse separation and redshift. We start by approximating the global covariance matrix as block-diagonal, where only pixels from the same spectrum are correlated. We then compute the eigenvectors of the derivative of the signal covariance with respect to cross-spectrum parameters, and project the inverse-covariance-weighted spectra onto them. This acts much like a radial Fourier transform over redshift windows. The resulting cross-spectrum inference is then converted into our final product, an approximation of the likelihood for the 3D power spectrum expressed as second order Taylor expansion around a fiducial model. We demonstrate the accuracy and scalability of the algorithm and comment on possible extensions. Our algorithm will allow efficient analysis of the upcoming Dark Energy Spectroscopic Instrument dataset.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SU-D-206-02: Evaluation of Partial Storage of the System Matrix for Cone Beam Computed Tomography Using a GPU Platform

Purpose: Iterative reconstruction algorithms in computed tomography (CT) require a fast method for computing the intersections between the photons’ trajectories and the object, also called ray-tracing or system matrix computation. This work evaluates different ways to store the system matrix, aiming to reconstruct dense image grids in reasonable time. Methods: We propose an optimized implementation of the Siddon’s algorithm using graphics processing units (GPUs) with a novel data storage scheme. The algorithm computes a part of the system matrix on demand, typically, for one projection angle. The proposed method was enhanced with accelerating options: storage of larger subsets of the system matrix, systematic reuse of data via geometric symmetries, an arithmetic-rich parallel code and code configuration via machine learning. It was tested on geometries mimicking a cone beam CT acquisition of a human head. To realistically assess the execution time, the ray-tracing routines were integrated into a regularized Poisson-based reconstruction algorithm. The proposed scheme was also compared to a different approach, where the system matrix is fully pre-computed and loaded at reconstruction time. Results: Fast ray-tracing of realistic acquisition geometries, which often lack spatial symmetry properties, was enabled via the proposed method. Ray-tracing interleaved with projection and backprojection operations required significant additional time. In most cases, ray-tracing was shown to use about 66 % of the total reconstruction time. In absolute terms, tracing times varied from 3.6 s to 7.5 min, depending on the problem size. The presence of geometrical symmetries allowed for non-negligible ray-tracing and reconstruction time reduction. Arithmetic-rich parallel code and machine learning permitted a modest reconstruction time reduction, in the order of 1 %. Conclusion: Partial system matrix storage permitted the reconstruction of higher 3D image grid sizes and larger projection datasets at the cost of additional time, when compared to the fully pre-computed approach. This work was supported in part by the Fonds de recherche du Quebec - Nature et technologies (FRQ-NT). The authors acknowledge partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council of Canada (Grant No. 432290).

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

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↗

DOE OSTI2024

An Open-Source Parallel EMT Simulation Framework

As the integration level of inverter-based resources (IBRs) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗

DOE OSTI2013

Evaluating the performance of parallel subsurface simulators: An illustrative example with PFLOTRAN

To better inform the subsurface scientist on the expected performance of parallel simulators, this work investigates performance of the reactive multiphase flow and multicomponent biogeochemical transport code PFLOTRAN as it is applied to several realistic modeling scenarios run on the Jaguar supercomputer. After a brief introduction to the code's parallel layout and code design, PFLOTRAN's parallel performance (measured through strong and weak scalability analyses) is evaluated in the context of conceptual model layout, software and algorithmic design, and known hardware limitations. PFLOTRAN scales well (with regard to strong scaling) for three realistic problem scenarios: (1) in situ leaching of copper from a mineral ore deposit within a 5-spot flow regime, (2) transient flow and solute transport within a regional doublet, and (3) a real-world problem involving uranium surface complexation within a heterogeneous and extremely dynamic variably saturated flow field. Weak scalability is discussed in detail for the regional doublet problem, and several difficulties with its interpretation are noted.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Livermore tomography tools: Accurate, fast, and flexible software for tomographic science

Livermore Tomography Tools (LTT) is a customizable scientific software package that enables a broad range of research and development efforts into computed tomography (CT). Here, it was developed to process x-ray and neutron CT data accurately and rapidly from raw detector counts to reconstructed volumes with the flexibility to handle many special cases. LTT fulfills long-term CT software goals to provide quantitatively accurate results reported in physical units (e.g., mm -1 or cm -1 ) while exploiting all available computational advantages to maximize speed. Written in C/C++ with support for multiple CPUs and GPUs, LTT runs on many computing platforms (Linux/Unix, Windows, and Mac; laptops to supercomputers). As a result, LTT can:process data acquired from various custom-built and commercially available CT scanners, model and simulate x-ray and neutron interactions to encourage algorithm prototyping, and allow for rapid insertion of the latest algorithms.We describe LTT’s software architecture, user interfaces, and its 88 algorithms (as of this writing) for pre-processing, reconstruction, post-processing, and simulation that support many scanner geometries (parallel-, fan-, cone-beam, and custom). Several applications are presented that illustrate LTT’s accuracy, speed, and flexibility relative to other solutions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Study of lower hybrid wave propagation in ionized gas by Hamiltonian theory

In order to find an approximate solution to the Vlasov-Maxwell equation system describing the lower hybrid wave propagation in magnetic confined plasmas, the use of the WKB method leads to the ray tracing equations. The Hamiltonian character of the ray tracing equations is investigated analytically and numerically in order to deduce the physical properties of the wave propagating without absorption in the confined plasma. The consequences of the Hamiltonian character of the equations on the travelling wave, in particular, on the evolution of the parallel wavenumber along the propagation path have been accounted and the chaotic diffusion of the timeaveraged parallel wave-number towards higher values has been evaluated. Numerical analysis by means of a Runge-Kutta based algorithm implemented in a ray tracing code supplies the analytical considerations. A numerical tool based on the symplectic integration of the ray trajectories has been developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Optimizing Error-Bounded Lossy Compression for Scientific Data on GPUs

Error-bounded lossy compression is a critical technique for significantly reducing scientific data volumes. With ever-emerging heterogeneous high-performance computing (HPC) architecture, GPU-accelerated error-bounded compressors (such as CUSZ and cuZFP) have been developed. However, they suffer from either low performance or low compression ratios. To this end, we propose CUSZ+ to target both high compression ratios and throughputs. We identify that data sparsity and data smoothness are key factors for high compression throughputs. Our key contributions in this work are fourfold: (1) We propose an efficient compression workflow to adaptively perform run-length encoding and/or variable-length encoding. (2) We derive Lorenzo reconstruction in decompression as multidimensional partial-sum computation and propose a fine-grained Lorenzo reconstruction algorithm for GPU architectures. (3) We carefully optimize each of CUSZ kernels by leveraging state-of-the-art CUDA parallel primitives. (4) We evaluate CUSZ+ using seven real-world HPC application datasets on V100 and A100 GPUs. Experiments show CUSZ+ improves the compression throughputs and ratios by up to 18.4x and 5.3x, respectively, over CUSZ on the tested datasets.

Tian, Jiannan↗

DOE OSTI2016

TU-AB-202-05: GPU-Based 4D Deformable Image Registration Using Adaptive Tetrahedral Mesh Modeling

Purpose: Deformable image registration (DIR) has been employed today as an automated and effective segmentation method to transfer tumor or organ contours from the planning image to daily images, instead of manual segmentation. However, the computational time and accuracy of current DIR approaches are still insufficient for online adaptive radiation therapy (ART), which requires real-time and high-quality image segmentation, especially in a large datasets of 4D-CT images. The objective of this work is to propose a new DIR algorithm, with fast computational speed and high accuracy, by using adaptive feature-based tetrahedral meshing and GPU-based parallelization. Methods: The first step is to generate the adaptive tetrahedral mesh based on the image features of a reference phase of 4D-CT, so that the deformation can be well captured and accurately diffused from the mesh vertices to voxels of the image volume. Subsequently, the deformation vector fields (DVF) and other phases of 4D-CT can be obtained by matching each phase of the target 4D-CT images with the corresponding deformed reference phase. The proposed 4D DIR method is implemented on GPU, resulting in significantly increasing the computational efficiency due to its parallel computing ability. Results: A 4D NCAT digital phantom was used to test the efficiency and accuracy of our method. Both the image and DVF results show that the fine structures and shapes of lung are well preserved, and the tumor position is well captured, i.e., 3D distance error is 1.14 mm. Compared to the previous voxel-based CPU implementation of DIR, such as demons, the proposed method is about 160x faster for registering a 10-phase 4D-CT with a phase dimension of 256×256×150. Conclusion: The proposed 4D DIR method uses feature-based mesh and GPU-based parallelism, which demonstrates the capability to compute both high-quality image and motion results, with significant improvement on the computational speed.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Obtaining and Managing Answer Quality for Online Data-Intensive Services

Online data-intensive (OLDI) services use anytime algorithms to compute over large amounts of data and respond quickly. Interactive response times are a priority, so OLDI services parallelize query execution across distributed software components and return best effort answers based on the data so far processed. Omitted data from slow components could lead to better answers, but tracing online how much better the answers could be is difficult. Here, we introduce Ubora, a design method to measure the effect of slow-running components on the quality of answers. Ubora randomly samples online queries and executes them a second time. The first online execution omits data from slow components and provides interactive answers. The second execution uses mature results from intermediate components completed after the online execution finishes. Ubora uses memoization to speed up mature executions by replaying network messages exchanged between components. Our systems-level implementation works for a wide range of services, including Hadoop/Yarn, Apache Lucene, the EasyRec Recommendation Engine, and the OpenEphyra question-answering system. Ubora computes answer quality with more mature executions per second than competing approaches that do not use memoization. With Ubora, we illustrate that answer quality is effective at guiding online admission control. While achieving the same answer quality on high-priority queries, our adaptive controller had 55% higher peak throughput on low-priority queries than a competing controller guided by the rate of timeouts.

answer quality↗

DOE OSTI2024

Porting Classical Approaches for Quantum Simulations to Quantum Computers

Simulating quantum many-body systems is one of the most promising problems in which we might anticipate that quantum computers should show quantum advantage. Unfortunately, there is still a gap between this promise and actual practice. New quantum algorithms need to be developed and the current quantum algorithms have various difficulties - e.g efficient state preparation - which must be overcome and improved upon. In many cases, classical approaches need to be ported over to quantum devices. In this project we have developed a suite of new quantum algorithms which makes progress in this regard. We developed a new optimization scheme for variational quantum eigensolvers, UBOS, which mitigates problems with local minimas and barren plateaus while improving convergence to the ground state by an order of magnitude. We developed a new way to utilize qubitization to find ground states of nearly frustration-free Hamiltonians faster than all previous methods. We developed a series of state preparation techniques which helps initialize parameterized quantum circuits into reasonable starting points on which quantum algorithms are then applied. In addition to the development of novel algorithms, it is critical to have classical simulation techniques for approximately simulating quantum circuits which can be used to benchmark and understand quantum algorithms. Toward that end, we developed a novel POVM formalism to simulate quantum circuits as well as exemplify the massive parallelization of tensor network methodologies. Finally, we developed physical understanding of entanglement phase transitions such as many-body localization and random tensor networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Transient Stability Enhancement via a Scalable RL Method with VSG Parameter Tuning

This paper presents a reinforcement learning (RL)-driven strategy to improve the transient stability of power systems via tuning parameters of multiple virtual synchronous generators (VSGs). We proposed a scalable method to support RL training convergence probability and speed, even when a large number of contingencies are considered. The proposed scalable RL framework first decomposes the large number of contingencies into multiple groups and then conducts parallel training for each group, decreasing the state space and complexity of each training. Additionally, we propose a contingency grouping algorithm to streamline the RL action space and facilitate the training. The proposed method is validated across various standard test systems.

Huang, Xiaoge↗

DOE OSTI2025

Initial position optimization in molecular dynamics simulations for a Coulomb system

A new algorithm for molecular dynamics (MD) simulations is developed to optimize plasma particle distributions at given initial temperatures. By combining velocity scaling and reassignment, the method effectively eliminates the initial rise and oscillation in temperatures observed with randomly distributed positions. These rises and oscillations are undesired numerical artifacts observed in conventional plasma MD simulations, arising from unoptimized particle positions. The algorithm demonstrates temperature relaxation without initial rises or oscillations, as well as precise flow velocity relaxation, enabling accurate measurement of relaxation times. The code is accelerated using graphics processing units for parallel processing, enhancing the study of plasma dynamics. The proposed method for distributing physically valid particles in MD simulations enables accurate studies of intrinsic collision processes in plasmas, including the dynamics of strongly coupled plasmas, plasma–wave interactions, and transport phenomena in magnetized plasmas. The paper concludes with a discussion of potential applications and future enhancements to the algorithm.

Jo, Jawon (ORCID:0009000924193285)↗

DOE OSTI2024

A network approach for multiscale catchment classification using traits

Abstract. The classification of river catchments into groups with similar biophysical characteristics is useful to understand and predict their hydrological behavior. The increasing availability of remote sensing and other large-scale geospatial datasets has enabled the use of advanced data-driven approaches to classify catchments using traits such as topography, geology, climate, land cover, land use, and human influence. Unsupervised clustering algorithms based on the Euclidean distance are commonly used for trait-based classification but are not suitable for highly dimensional data. In this study we present a new network-based method for multi-scale catchment classification, which can be applied to large datasets and used to determine the traits associated with different catchment groups. In this framework, two networks are analyzed in parallel: the first being where the nodes are traits and the second being where the nodes are catchments. In both cases, edges represent pairwise similarity, and a network cluster detection algorithm is used for the classification. The trait network is used to investigate redundancy in the trait data and to condense this information into a small number of interpretable categories. The catchments network is used to classify the catchments into clusters and to identify representative catchments for the different groups using the degree centrality metric. We apply this method to classify 9067 river catchments across the contiguous United States at both regional and continental scales using 274 non-categorical traits. At the continental scale, we identify 25 interpretable trait categories and 34 catchment clusters of sizes greater than 50. We find that catchments with similar trait categories are typically located in the same region, with different spatial patterns emerging among clusters dominated by natural and anthropogenic traits. We also find that the catchment clusters exhibit distinct hydrological behavior based on an analysis of streamflow indices. This network approach provides several advantages over traditional means of classification, including better separation of clusters, the use of alternate similarity metrics that are more suitable for highly dimensional data, and reducing redundancy in the trait information. The paired catchment–trait networks enable analysis of hydrological behavior using the dominant trait categories for each catchment cluster. The approach can be used at multiple spatial scales since the network topologies adjust automatically to reflect the trait patterns at the scale of investigation. Finally, the representative catchments identified as hub nodes in the network can be used to guide transferable observational and modeling strategies. The method is broadly applicable beyond hydrology for classification of other complex systems that utilize different types of trait datasets.

54 ENVIRONMENTAL SCIENCES↗