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At least 127 records · Page 7

Compute in‐Memory with Non‐Volatile Elements for Neural Networks: A Review from a Co‐Design Perspective

Abstract Deep learning has become ubiquitous, touching daily lives across the globe. Today, traditional computer architectures are stressed to their limits in efficiently executing the growing complexity of data and models. Compute‐in‐memory (CIM) can potentially play an important role in developing efficient hardware solutions that reduce data movement from compute‐unit to memory, known as the von Neumann bottleneck. At its heart is a cross‐bar architecture with nodal non‐volatile‐memory elements that performs an analog multiply‐and‐accumulate operation, enabling the matrix‐vector‐multiplications repeatedly used in all neural network workloads. The memory materials can significantly influence final system‐level characteristics and chip performance, including speed, power, and classification accuracy. With an over‐arching co‐design viewpoint, this review assesses the use of cross‐bar based CIM for neural networks, connecting the material properties and the associated design constraints and demands to application, architecture, and performance. Both digital and analog memory are considered, assessing the status for training and inference, and providing metrics for the collective set of properties non‐volatile memory materials will need to demonstrate for a successful CIM technology.

36 MATERIALS SCIENCE↗

Flexible User-Defined Domain Decomposition in Kilometer-Scale E3SM Land Model Simulation

The Energy Exascale Earth System Model (E3SM) Land Model (ELM) has been extended to kilometer-scale (km-ELM) resolutions, enabling high-fidelity simulations of terrestrial processes at 1 km x 1 km grid spacing. In ELM, domain decomposition partitions the computational domain across processors, ensuring efficient parallel execution. Currently, round-robin decomposition is applied, providing a straightforward way to distribute computational workload. As ELM continues evolving at the kilometer-scale (km-scale), particularly with integrating lateral flow modeling, decomposition strategies must also account for the increased workload and data movement. This paper introduces a flexible user-defined domain decomposition framework, allowing users to customize domain partitioning based on application requirements. The impact of different decomposition strategies is evaluated across various applications concerning computation, communication, and I/O. Results demonstrate that while 1D partitioning yields superior I/O performance, k-nearest neighbors (KNN) clustering effectively reduces inter-process communication overhead. This study lays the groundwork for scalable partitioning in large-scale land surface simulations, enhancing next-generation Earth system modeling.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗

Bridging paradigms: Designing for HPC-Quantum convergence

Here, this paper presents a comprehensive software stack architecture for integrating quantum computing (QC) capabilities with High-Performance Computing (HPC) environments. While quantum computers show promise as specialized accelerators for scientific computing, their effective integration with classical HPC systems presents significant technical challenges. We propose a hardware-agnostic software framework that supports both current noisy intermediate-scale quantum devices and future fault-tolerant quantum computers, while maintaining compatibility with existing HPC workflows. The architecture includes a quantum gateway interface, standardized APIs for resource management, and robust scheduling mechanisms to handle both simultaneous and interleaved quantum–classical workloads. Key innovations include: (1) a unified resource management system that efficiently coordinates quantum and classical resources, (2) a flexible quantum programming interface that abstracts hardware-specific details, (3) A Quantum Platform Manager API that simplifies the integration of various quantum hardware systems, and (4) a comprehensive tool chain for quantum circuit optimization and execution. We demonstrate our architecture through implementation of quantum–classical algorithms, including the variational quantum linear solver, showcasing the framework’s ability to handle complex hybrid workflows while maximizing resource utilization. This work provides a foundational blueprint for integrating QC capabilities into existing HPC infrastructures, addressing critical challenges in resource management, job scheduling, and efficient data movement between classical and quantum resources.

97 MATHEMATICS AND COMPUTING↗

Porting hypre to heterogeneous computer architectures: Strategies and experiences

We report that linear systems are occurring in many applications, and solving them can take a large amount of the total simulation time. The high performance library hypre provides a variety of interfaces and linear solvers, including various multigrid methods, that have achieved good scalability on a variety of homogeneous parallel computer architectures. Heterogeneous architectures with nodes that have both CPUs and accelerators provide new challenges, since they require more fine-grained parallelism and reduced data movement between different memories on a single node as well as across nodes. We will discuss our experiences and strategies to port hypre to heterogeneous computers with accelerators, including the design of a new memory model, the use of abstractions, the BoxLoop macros in the structured and semi-structured interfaces, and the restructuring of algebraic multigrid (AMG) into modular components. We present numerical experiments comparing CPU and GPU performance for several test problems.

97 MATHEMATICS AND COMPUTING↗

Tausch: A halo exchange library for large heterogeneous computing systems using MPI, OpenCL, and CUDA

Exchanging halo data is a common task in modern scientific computing applications and efficient handling of this operation is critical for the performance of the overall simulation. Tausch is a novel header-only library that provides a simple API for efficiently handling these types of data movements. Tausch supports both simple CPU-only systems, but also more complex heterogeneous systems with both CPUs and GPUs. It currently supports both OpenCL and CUDA for communicating with GPGPU devices, and allows for communication between GPGPUs and CPUs. The API allows for drop-in replacement in existing codes and can be used for the communication layer in new codes. This paper provides an overview of the approach taken in Tausch, and a performance analysis that demonstrates expected and achieved performance. Here, we highlight the ease of use and performance with three applications: First Tausch is compared to the halo exchange framework from two Mantevo applications, HPCCG and miniFE, and then it is used to replace a legacy halo exchange library in the flexible multigrid solver framework Cedar.

97 MATHEMATICS AND COMPUTING↗

Acceleration of the Parameterization of Unified Microphysics Across Scales (PUMAS) on the Graphics Processing Unit (GPU) With Directive-Based Methods

Cloud microphysics is one of the most time-consuming components in a climate model. In this study, we port the cloud microphysics parameterization in the Community Atmosphere Model (CAM), known as Parameterization of Unified Microphysics Across Scales (PUMAS), from CPU to GPU to seek a computational speedup. The directive-based methods (OpenACC and OpenMP target offload) are determined as the best fit specifically for our development practices, which enable a single version of source code to run either on the CPU or GPU, and yield a better portability and maintainability. Their performance is first examined in a PUMAS stand-alone kernel and the directive-based methods can outperform a CPU node as long as there is enough computational burden on the GPU. A consistent behavior is observed when we run PUMAS on the GPU in a practical CAM simulation. A 3.6× speedup of the PUMAS execution time, including data movement between CPU and GPU, is achieved at a coarse horizontal resolution (8 NVIDIA V100 GPUs against 36 Intel Skylake CPU cores). This speedup further increases up to 5.4× at a high resolution (24 NVIDIA V100 GPUs against 108 Intel Skylake CPU cores), which highlights the fact that GPU favors larger problem size. This study demonstrates that using GPU in a CAM simulation can save noticeable computational costs even with a small portion of code being GPU-enabled. Therefore, we are encouraged to port more parameterizations to GPU to take advantage of its computational benefit.

54 ENVIRONMENTAL SCIENCES↗

Investigating Inherent Numerical Stabilization for the Moist, Compressible, Non‐Hydrostatic Euler Equations on Collocated Grids

This study investigates inherent numerical dissipation due to upwind fluxes and reconstruction strategies for collocated Finite-Volume integration of the Euler equations. Idealized supercell simulations are used without any explicit dissipation. Flux terms are split into: mass flux, pressure, and advected quantities. They are computed with the following upwind strategies: central, advectively upwind, and acoustically upwind. This is performed for third and ninth-order-accurate reconstructions with and without Weighted Essentially Non-Oscillatory limiting. Acoustic-only upwinding for pressure and mass flux terms and advective-only upwinding for advected quantities is the most flexible simplification found. It reduces data movement and computations. Assuming a constant speed of sound in acoustic upwinding gives similar results to using the true speed of sound. Dissipation from upwind adapts automatically to grid spacing, time step, reconstruction accuracy, and flow smoothness. While stability is maintained even at 21st-order spatial accuracy, there is a limit to the spatial order of accuracy for which upwinding alone can create a realizable solution in the conditions of this study. Convex combinations of upwind and central solutions for flux terms also reduced dissipation, but as the central proportion grows, solutions become physically unrealizable. The range of length scales of the kinetic energy spectra can be extended along k −5/3 to smaller spatial scales by reducing dissipation either with higher-order reconstructions or using convex combinations of upwind and central fluxes. However, not all extensions of the length scale range along k −5/3 exhibit physically realizable solutions, even though the spectra appear to be physical.

54 ENVIRONMENTAL SCIENCES↗

Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

kilic, Ozgur Ozan [Brookhaven National Laboratory ↗

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

This study introduces a novel labeling pipeline to accelerate the labeling process of scientific data sets by using artificial intelligence (AI)-guided tagging techniques. This pipeline includes a set of interconnected web-based graphical user interfaces (GUIs), where Data Clinic and MLCoach enable the preparation of machine learning (ML) models for data reduction and classification, respectively, while Label Maker is used for label assignment. Throughout this pipeline, data can be accessed through a direct connection to a file system or through Tiled for access through Hypertext Transfer Protocol (HTTP). Our experimental results present three use cases where this labeling pipeline has been instrumental for the study of large X-ray scattering data sets in the area of pattern recognition, the remote analysis of resonant soft X-ray scattering data and the fine-tuning process of foundation models. These use cases highlight the labeling capabilities of this pipeline, including the ability to label large data sets in a short period of time, to perform remote data analysis while minimizing data movement and to enhance the fine-tuning process of complex ML models with human involvement.

Chavez, Tanny (ORCID:0000000193172896)↗

IRIS: A Portable Runtime System Exploiting Multiple Heterogeneous Programming Systems

Across embedded, mobile, enterprise, and HPC systems, computer architectures are becoming more heterogeneous and complex. This complexity is causing a crisis in programming systems and performance portability. Several programming systems are working to address these challenges, but the increasing architectural diversity is forcing software stacks and applications to specialize for each architecture. As we show, all of these approaches critically depend on their runtime system for discovery, execution, scheduling, and data orchestration. To address this challenge, we believe that a more agile and proactive runtime system is essential to increase performance portability and improve user productivity. In this regard, we have designed and implemented IRIS: a portable runtime system exploiting multiple heterogeneous programming systems. IRIS can discover available resources, manage multiple diverse programming systems (e.g., CUDA, Hexagon, HIP, Level Zero, OpenCL, OpenMP) simultaneously in the same execution, respect data dependencies, orchestrate data movement proactively, and provide for user-configurable scheduling. Our evaluation on three architectures, ranging from Qualcomm Snapdragon to a Summit supercomputer node, shows that IRIS improves portability across a wide range of diverse heterogeneous architectures with negligible overhead.

Kim, Jungwon↗

Quantum/AI Topology-Aware Latency-Adaptive HPC Workflow Scheduling Optimization

The growing demand for more powerful high-performance computing (HPC) systems has led to a steady rise in energy consumption by supercomputing worldwide. This study is focused on comparing our Application-Topology Mapper (ATMapper) to the popular Simple Linux Utility for Resource Management (SLURM) for the purpose of exploring methods that can further optimize job-scheduling within HPC systems. ATMapper is an Artificial-Intelligence based approach to job-scheduling that is currently being enhanced with quantum annealing (QA) to generate optimal schedules faster. We are applying QA to speedup our ATMapper process to achieve higher computing efficiency, thereby reducing HPC energy consumption. Here, we examine how four job-scheduling approaches perform in processor node assignment when using an example network architecture of 4 interconnected nodes. Using a specialized script, we are assessing the schedule of a computation flow with 11 interdependent tasks. The data movements among nodes were tracked to count for the number of interactions (network hops) between nodes needed to complete the tasks. The total number of hops and the job completion time were then used to quantify the efficiency of the different mapping approaches. In addition to SLURM, we also compare our ATMapper to the QA-enabled LBNL TIGER and the D-Wave Distributed Computing processor assignment approaches. The preliminary results showed that our topology-aware, latency-adaptive ATMapper is significantly more efficient when compared to the other scheduling approaches due to its load-imbalance network allocation. The scheduler displayed a computing efficiency of 53% by performing significantly fewer network hops than its alternatives. By reducing the number of hops, ATMapper was able to perform all 11 tasks by using only 3 nodes out of given 4. This research indicates the potential to use QA/AI for HPC job-scheduling. Later, we will test a SLURM simulator program to draw further comparisons on the effectiveness of ATMapper's scheduling approach. The results of this comparison will serve as a baseline for later improving SLURM's performance using a QA-enhanced ATMapper approach.

Caraveo, Braulio [University of Huston - Clear Lak↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

Scalable Deep Learning-Based Microarchitecture Simulation on GPUs

Cycle-accurate microarchitecture simulators are essential tools for designers to architect, estimate, optimize, and manufacture new processors that meet specific design expectations. However, conventional simulators based on discrete-event methods often require an exceedingly long time-to-solution for the simulation of applications and architectures at full complexity and scale. Given the excitement around wielding the machine learning (ML) hammer to tackle various architecture problems, there have been attempts to employ ML to perform architecture simulations, such as Ithemal and SimNet. However, the direct application of existing ML approaches to architecture simulation may be even slower due to overwhelming memory traffic and stringent sequential computation logic. This work proposes the first graphics processing unit (GPU)-based microarchitecture simulator that fully unleashes the potential of GPUs to accelerate state-of-the-art ML-based simulators. First, considering the application traces are loaded from central processing unit (CPU) to GPU for simulation, we introduce various designs to reduce the data movement cost between CPUs and GPUs. Second, we propose a parallel simulation paradigm that partitions the application trace into sub-traces to simulate them in parallel with rigorous error analysis and effective error correction mechanisms. Combined, this scalable GPU-based simulator outperforms by orders of magnitude the traditional CPU-based simulators and the state-of-the-art ML-based simulators, i.e., SimNet and Ithemal.

97 MATHEMATICS AND COMPUTING↗

Functional Adaptation of LPS-affected Dentoalveolar Fibrous Joints in Rats

We report the functional interplay between cementum of the root and alveolar bone of the socket is tuned by a uniquely positioned 70–80 µm wide fibrous and lubricious ligament in a dentoalveolar joint (DAJ). In this study, structural and biomechanical properties of the DAJ, periodontal ligament space (PDL-space also known as the joint space), alveolar bone of the socket, and cementum of the tooth root that govern the biomechanics of a lipopolysaccharide (LPS)-affected DAJ were mapped both in space and time. The hemi-maxillae from 20 rats (4 control at 6 weeks of age, 4 control and 4 LPS-affected at 12 weeks of age, 4 control and 4 LPS-affected at 16 weeks of age) were investigated using a hybrid technique; micro-X-ray computed tomography (5 µm resolution) in combination with biomechanical testing in situ. Temporal variations in bone and cementum volume fractions were evaluated. Trends in mineral apposition rates (MAR) in additional six Sprague Dawley rats (3 controls, 3 LPS-affected) were revealed by transforming spatial fluorochrome signals to functional growth rates (linearity factor - RW) of bone, dentin, and cementum using a fast Fourier transform on fluorochrome signals from 100-µm hemi-maxillae sections. An overall change in LPS-affected DAJ biomechanics (a 2.5–4.5X increase in tooth displacement and 2X tooth rotation at 6 weeks, no increase in displacement and a 7X increase in rotation at 12 weeks; 27% increase in bone effective strain at 6 weeks and 11% at 12 weeks relative to control) was associated with structural changes in the coronal regions of the DAJ (15% increase in PDL-space from 0 to 6 weeks but only 5% from 6 to 12 weeks compared to control). A significant increase (p < 0.05) in PDL-space between ligated and age-matched control was observed. The bone fraction of ligated at 12 weeks was significantly lower than its age-matched control, and no significant differences (p > 0.05) between groups were observed at 6 weeks. Cementum in the apical regions grew faster but nonlinearly (11% and 20% increase in cementum fraction (CF) at 6 and 12 weeks) compared to control. Alveolar bone revealed site-specific nonlinear growth with an overall increase in MAR (108.5 µm/week to 126.7 µm/week after LPS treatment) compared to dentin (28.3 µm/week in control vs. 26.1 µm/week in LPS-affected) and cementum (126.5 µm/week in control vs. 119.9 µm/week in LPS-affected). A significant increase in CF (p < 0.05) in ligated specimens was observed at 6 weeks of age. Anatomy-specific responses of cementum and bone to the mechano-chemo stimuli, and their collective temporal contribution to observed changes in PDL-space were perpetuated by altered tooth movement. Data highlight the “resilience” of DAJ function through the predominance of nonlinear growth response of cementum, changes in PDL-space, and bone architecture. Despite the significant differences in bone and cementum architectures, data provided insights into the reactionary effects of cementum as a built-in compensatory mechanism to reestablish functional competence of the DAJ. The spatial shifts in architectures of alveolar bone and cementum, and consequently ligament space, highlight adaptations farther away from the site of insult, which also is another novel insight from this study. These adaptations when correlated within the context of joint function (biomechanics) illustrate that they are indeed necessary to sustain DAJ function albeit being pathological.

60 APPLIED LIFE SCIENCES↗

Communication Lower Bounds and Optimal Algorithms for Multiple Tensor-Times-Matrix Computation

Multiple tensor-times-matrix (Multi-TTM) is a key computation in algorithms for computing and operating with the Tucker tensor decomposition, which is frequently used in multidimensional data analysis. Here, we establish communication lower bounds that determine how much data movement is required (under mild conditions) to perform the Multi-TTM computation in parallel. The crux of the proof relies on analytically solving a constrained, nonlinear optimization problem. We also present a parallel algorithm to perform this computation that organizes the processors into a logical grid with twice as many modes as the input tensor. We show that, with correct choices of grid dimensions, the communication cost of the algorithm attains the lower bounds and is therefore communication optimal. Finally, we show that our algorithm can significantly reduce communication compared to the straightforward approach of expressing the computation as a sequence of tensor-times-matrix operations when the input and output tensors vary greatly in size.

HBL-inequalities↗

HQ-Sim: High-performance State Vector Simulation of Quantum Circuits on Heterogeneous HPC Systems

Quantum circuit simulations are applied in more and more circum- stances as the quantum computing community becomes broader. It helps researchers to evaluate quantum algorithms and relieve the burden of limited quantum computing resources. However, most of the state-of-the-art quantum simulators utilize either CPU or GPU to store and calculate the state vector, which results in resource starvation. Moreover, the maximum number of qubits supported by the simulator is bounded by the memory, since the memory utilization increases exponentially with the number of qubits. In this study, we leverage Heterogeneous computing to utilize both CPU and GPU to store and update state vectors. We also integrate lossy data compression to reduce memory requirements. Specifically, we develop a heterogeneous framework that has a dynamic scheduler to fully utilize the computing resources. We apply lossy compression to chunked state vector to make the maximum number of qubits higher than the regular simulators, the compression also benefits the data movement between CPU and GPU.

Zhang, Boyuan↗

cuAlign: Scalable Network Alignment on GPU Accelerators

Given two graphs, the objective of network alignment is to find the best one-to-one mapping of vertices in one graph (??) to vertices in the other (??), such that the number of overlaps is maximized. We say that edges(??, ??) ???and(??', ??') ??? are overlapped if ?? is mapped to ??' and ?? is mapped to??'. Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary. In this work, we introduce a new framework that combines the concepts of intra-network proximity using vertex embedding,Belief Propagation (BP) and approximate weighted matching, and provides qualitative improvements up to22%over state-of-the-art approaches. We also provide scalable implementations on GPU accelerators, demonstrating up to19×speedup for Belief Propagation and 3× speedup for approximate weighted matching relative to previous multithreaded implementation. A combination of combinatorial and algebraic kernels within the network alignment algorithm poses significant hurdles for parallelization. Load imbalance and irregular DRAM traffic limit achievable performance on GPUs. Our novel approach identifies and exploits unique structural proper-ties of the BP-based algorithm and employs code fusion to reduce data movement between different steps of the algorithm. Using a diverse set of inputs, we demonstrate qualitative improvements of our algorithms, and performance gains of our GPU-accelerated implementation. We believe that our work will enable algorithmic improvements and practical applications of network alignment.

Xiang, Lizhi↗

Accelerated Constrained Sparse Tensor Factorization on Massively Parallel Architectures

This study presents the first constrained sparse tensor factorization (cSTF) framework that optimizes and fully offloads computation to massively parallel GPU architectures, and the first performance characterization of cSTF on GPU architectures. In contrast to prior work on tensor factorization, where the matricized tensor times Khatri-Rao product (MTTKRP) is the primary performance bottleneck, our systematic analysis of the cSTF algorithm on GPUs reveals that adding constraints creates an additional bottleneck in the update operation for many real-world sparse tensors. While executing the update operation on the GPU brings significant speedup over its CPU counterpart, it remains a significant bottleneck. To further accelerate the update operation, we propose cuADMM, a new update algorithm that leverages algorithmic and code optimization strategies to minimize both computation and data movement on GPUs. As a result, our framework delivers significantly improved performance compared to prior state-of-the-art. On 10 real-world sparse tensors, our framework achieves geometric mean speedup of 5.1 × (max 41.59 ×) and 7.01 × (max 58.05 ×) on the NIVIDA A100 and H100 GPUs, respectively, over the state-of-the-art SPLATT library running on a 26-core Intel Ice Lake Xeon CPU.

Soh, Yongseok↗