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At least 19 records

The Minos Computing Library: Efficient Parallel Programming for Extremely Heterogeneous Systems

Hardware specialization has become the silver bullet to achieve efficient high performance, from Systems-on-Chip systems, where hardware specialization can be ``extreme'', to large-scale HPC systems. As the complexity of the systems increases, so does the complexity of programming such architectures in a portable way. This work introduces the Minos Computing Library (MCL), as system software, programming model, and programming model runtime that facilitate programming extremely heterogeneous systems. MCL supports the execution of several multi-threaded applications within the same compute node, performs asynchronous execution of application tasks, efficiently balances computation across hardware resources, and provides performance portability. We show that code developed on a personal desktop automatically scales up to fully utilize powerful workstations with 8 GPUs and down to power-efficient embedded systems. MCL provides up to 17.5x speedup over OpenCL on NVIDIA DGX-1 systems and up to 1.88x speedup on single-GPU systems. In multi-application workloads, MCL dynamically resource allocation provides up to 2.43x performance improvement over manual, static allocation of computing resources.

Gioiosa, Roberto↗

Theoretically and practically efficient parallel nucleus decomposition

This paper studies the nucleus decomposition problem, which has been shown to be useful in finding dense substructures in graphs. We present a novel parallel algorithm that is efficient both in theory and in practice. Our algorithm achieves a work complexity matching the best sequential algorithm while also having low depth (parallel running time), which significantly improves upon the only existing parallel nucleus decomposition algorithm (Sariyüce et al. , PVLDB 2018). The key to the theoretical efficiency of our algorithm is a new lemma that bounds the amount of work done when peeling cliques from the graph, combined with the use of a theoretically-efficient parallel algorithms for clique listing and bucketing. We introduce several new practical optimizations, including a new multi-level hash table structure to store information on cliques space-efficiently and a technique for traversing this structure cache-efficiently. On a 30-core machine with two-way hyper-threading on real-world graphs, we achieve up to a 55x speedup over the state-of-the-art parallel nucleus decomposition algorithm by Sariyüce et al. , and up to a 40x self-relative parallel speedup. We are able to efficiently compute larger nucleus decompositions than prior work on several million-scale graphs for the first time.

Computer Science↗

Efficient Parallel Sparse Symmetric Tucker Decomposition for High-Order Tensors

Tensor based methods are receiving renewed attention in recent years due to their prevalence in diverse real-world applications. There is considerable literature on tensor representations and algorithms for tensor decompositions, both for dense and sparse tensors. Many applications in hypergraph analytics, machine learning, psychometry, and signal processing result in tensors that are both sparse and symmetric, making it an important class for further study. Similar to the critical Tensor Times Matrix chain operation (TTMc) in general sparse tensors, the Sparse Symmetric Tensor Times Same Matrix chain (S3TTMc) operation is compute and memory intensive due to high tensor order and the associated factorial explosion in the number of non-zeros. In this work, we present a novel compressed storage format CSS for sparse symmetric tensors, along with an efficient parallel algorithm for the S3TTMc operation. We theoretically establish that S3TTMc on CSS achieves a better memory versus run-time trade-off compared to state-of-the-art implementations. We demonstrate experimental findings that confirm these results and achieve up to 2.9× speedup on synthetic and real datasets.

Shivakumar, Shruti↗

ExaHDF5: Delivering Efficient Parallel I/O on Exascale Computing Systems

Scientific applications at exascale generate and analyze massive amounts of data. A critical requirement of these applications is the capability to access and manage this data efficiently on exascale systems. As such, parallel I/O, the key technology enables moving data between compute nodes and storage, faces monumental challenges from new applications, memory, and storage architectures considered in the designs of exascale systems. As the storage hierarchy is expanding to include node-local persistent memory, burst buffers, etc., as well as disk-based storage, data movement among these layers must be efficient. Parallel I/O libraries of the future should be capable of handling file sizes of many terabytes and beyond. In this paper, we describe new capabilities we have developed in Hierarchical Data Format version 5 (HDF5), the most popular parallel I/O library for scientific applications. HDF5 is one of the most used libraries at the leadership computing facilities for performing parallel I/O on existing HPC systems. The state-of-the-art features we describe include: Virtual Object Layer (VOL), Data Elevator, asynchronous I/O, full-featured single-writer and multiple-reader (Full SWMR), and parallel querying. In this paper, we introduce these features, their implementations, and the performance and feature benefits to applications and other libraries.

97 MATHEMATICS AND COMPUTING↗

Efficient Parallelization of Irregular Applications on GPU Architectures

With the enlarging computation capacity of general Graphics Processing Units (GPUs), leveraging GPUs to accelerate parallel applications has become a critical topic in academia and industry. However, a wide range of irregular applications with the computation-/memory-intensive nature cannot easily achieve high GPU utilization. The challenges mainly involve the following aspects: first, data dependence leads to coarse-grained kernel and inefficient parallelism; second, heavy GPU memory usage may cause frequent memory evictions and extra overhead of I/O; third, specific computation patterns produce memory redundancies; last, workload balance and data reusability conjunctly benefit the overall performance, but there may exist a dynamic trade-off between them. Targeting these challenges, this dissertation proposes multiple optimizations to accelerate two real-world applications: many-body correlation functions to simulate nuclear physics in a large-scale scientific system; the other is the eALS-based matrix factorization recommendation system. To accelerate the calculations of many-body correlation functions, this dissertation presents three frameworks in GPU memory management and multi-GPU scheduling. Firstly, an optimized systematic GPU memory management framework, MemHC, utilizes a series of new memory reduction designs in GPU memory allocation, CPU/GPU communications, and GPU memory oversubscription. Secondly, an enhanced multi-GPU scheduling framework, MICCO, particularly by taking both data dimension (e.g., data reuse and data eviction) and computation dimension into account. MICCO designs a heuristic scheduling algorithm and a machine learning-based regression model to generate the optimal settings of a proposed new concept to manage the trade-off. Thirdly, a locality-aware multi-GPU scheduling framework. This scheduler leverages pipeline batch generation with a looking-ahead strategy by building local dependency graphs for memory transfer reduction and better data reuse, achieving up to 79.92% memory cost reduction and 1.67x speedup. To parallelize the eALS-based recommendation system, this dissertation proposes an efficient CPU/GPU heterogeneous recommendation system, HEALS. HEALS employs newly designed architecture-adaptive data formats to achieve load balance and good data locality on CPU and GPU. To mitigate the data dependence, HEALS presents a CPU/GPU collaboration model for both task parallelism and data parallelism with multiple kernel computation optimizations. In summary, this dissertation efficiently accelerates two typical irregular applications on GPUs by building four frameworks, including CPU/GPU collaboration, GPU memory management, and multi-GPU scheduling.

Wang, Qihan↗

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↗

A Simple, Scalable Large Deformation Solid Mechanics Implementation in the MOOSE Framework

This article describes a large deformation solid mechanics solver implemented as part of the freely available and open source MOOSE finite element simulation framework. The article documents the choices made in developing the solid mechanics framework and describes novel formulations for the gradient operator and constitutive modeling framework made to simplify implementations of different coordinate systems, stabilized gradient operators, and different constitutive model inputs and outputs. In the process, the article describes a new formulation that casts objective integration of the Cauchy stress as a linear transformation of the small stress rate. Finally, the article presents key implementation details and examines the parallel efficiency of the solid mechanics solver implemented in MOOSE. The implementation retains a good weak scaling efficiency beyond 1,000 parallel processes. The article includes a discussion of the factors limiting the parallel efficiency of implicit, large deformation solid mechanics codes on current high-performance computers, with the main current limitation being the scalability of the algebraic multigrid methods used to solve the linearized equilibrium equations.

Applied computing → Computer-aided design↗

Enabling kilometer-scale E3SM land model simulation over North America: A new integrated framework solution

This study introduces a novel framework designed to enhance the performance, scalability, and portability of the kilometer-scale E3SM Land Model (km-ELM) within the E3SM modeling infrastructure. By seamlessly integrating cutting-edge data tools, we address existing challenges such as slow performance, limited scalability, and difficulties in software integration in current data-driven ELM simulation over large geographic areas. Our innovative approach leverages the KiloCraft data toolkit to generate unified inputs for simulations ranging from a single-cite case, to a 72,083-cell regional case to a continental configuration encompassing 21.6 million land grid cells at a 1 km × 1 km resolution. We conduct extensive strong- and weak-scaling experiments on three state-of-the-art supercomputers, utilizing up to 100,800 CPU cores across 2400 compute nodes to evaluate end-to-end metrics including wall-clock time, simulation-years-per-day (SYPD), initialization costs, and I/O throughput. Our results reveal the land (LND) component’s efficient scaling, demonstrating near-ideal weak scaling and strong-scaling parallel efficiencies reaching up to 87% at 50,400 cores. We confirm portability and reproducibility through bitwise-equivalent outputs across different machines using identical inputs over supported machines. Notably, at extreme scales, we identify I/O as a critical bottleneck and that leads to effective solution with the SCORPIO/ADIOS stack. Collectively, these findings validate the deployment of km-ELM at a continental scale with high parallel efficiency and provide essential guidance on configuration, decomposition, and I/O settings for optimized kilometer-scale land simulations in E3SM. This work emphasizes the innovative design and practical solutions that enhance the operational capabilities of km-ELM, focusing on software performance and scalability while leaving detailed scientific evaluations of simulated land processes for future investigations.

E3SM land model (ELM), km-ELM, scalability, perfor↗

Twelve Ways to Fool the Masses When Giving Parallel-in-Time Results

Getting good speedup—let alone high parallel efficiency—for parallel-in-time (PinT) integration examples can be frustratingly difficult. The high complexity and large number of parameters in PinT methods can easily (and unintentionally) lead to numerical experiments that overestimate the algorithm’s performance. In the tradition of Bailey’s article “Twelve ways to fool the masses when giving performance results on parallel computers”, we discuss and demonstrate pitfalls to avoid when evaluating the performance of PinT methods. Despite being written in a light-hearted tone, this paper is intended to raise awareness that there are many ways to unintentionally fool yourself and others and that by avoiding these fallacies more meaningful PinT performance results can be obtained.

97 MATHEMATICS AND COMPUTING↗

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

HBMax: Optimizing Memory Efficiency for Parallel Influence Maximization on Multicore Architectures

The goal of influence maximization is to select k most-influential vertices or seeds in a network, where influence is defined by a given diffusion process. The problem has a number of important applications such as viral marketing, information spread, and epidemic control. Although computing optimal seed set is NP-Hard, due to the submodular nature of the problem efficient approximation algorithms exist. However, even state-of-the-art parallel implementations are limited by a sampling step that incurs large memory footprints. This in turn limits the problem size reach and approximation quality. In this work, we study the memory footprint of the sampling process collecting reverse reachability information in the IMM algorithm over large real-world social networks. We present an adaptive and memory-efficient optimization approach for a state-of-the-art multi-threaded parallel influence maximization algorithm. Our approach,HuffMax, uses a portion of the reverse reachable (RR) sets collected by the algorithm to learn the characteristics of the graph. Then, it compresses the intermediate reverse reachability information with Huffman coding, and queries directly on the compressed data to preserve the memory savings obtained through compression. We also propose an efficient sampling strategy based on the distribution of RR sets, which can further reduce the computation time for typical social networks with long-tail distributions. Considering a NUMA architecture, we scale up our solution on 128-core CPUs and reduce the memory footprint by up to 45.7% with negligible time overhead (or even faster) and without perceivable loss of accuracy.

Chen, Xinyu↗

Scalable All-pairs Shortest Paths for Huge Graphs on Multi-GPU Clusters

We present an optimized Floyd-Warshall (Floyd-Warshall) algorithm that computes the All-pairs shortest path (APSP) for GPU accelerated clusters. The Floyd-Warshall algorithm due to its structural similarities to matrix-multiplication is well suited for highly parallel GPU architectures. To achieve high parallel efficiency, we address two key algorithmic challenges: reducing high communication overhead and addressing limited GPU memory. To reduce high communication costs, we redesign the parallel (a) to expose more parallelism, (b) aggressively overlap communication and computation with pipelined and asynchronous scheduling of operations, and (c) tailored MPI-collective. To cope with limited GPU memory, we employ an offload model, where the data resides on the host and is transferred to GPU on-demand. The proposed optimizations are supported with detailed performance models for tuning. Our optimized parallel Floyd-Warshall implementation is up to 5x faster than a strong baseline and achieves 8.1 PetaFLOPS/sec on 256~nodes of the Summit supercomputer at Oak Ridge National Laboratory. This performance represents 70% of the theoretical peak and 80% parallel efficiency. The offload algorithm can handle 2.5x larger graphs with a 20% increase in overall running time.

Sao, Piyush↗

Domain decomposition in the GPU-accelerated Shift Monte Carlo code

The GPU solver within the Shift continuous-energy Monte Carlo neutron transport code has been extended to provide domain decomposition in addition to domain replication to enable the solution of problems with memory requirements exceeding the capacity of a single GPU. The strategy follows the Multiple Set, Overlapping Domain (MSOD) approach that is used in Shift’s CPU solver and integrates into the event-based algorithm used for Shift’s GPU solver. Furthermore, the ability to assign processors to spatial domains non-uniformly has been maintained. In this work, two different approaches for communicating particle data between domains are considered, and multiple criteria for load balancing problems have been investigated. Numerical results are presented for both fresh and depleted small modular nuclear reactor (SMR) cores. A parallel efficiency of approximately 80% was achieved with up to 16 spatial domains measured relative to full domain replication. A scaling study on the Summit supercomputer demonstrates a weak scaling parallel efficiency of over 90% on over 24000 GPUs.

97 MATHEMATICS AND COMPUTING↗

Scalability of high-performance PDE solvers

Performance tests and analyses are critical to effective high-performance computing software development and are central components in the design and implementation of computational algorithms for achieving faster simulations on existing and future computing architectures for large-scale application problems. In this article, we explore performance and space-time trade-offs for important compute-intensive kernels of large-scale numerical solvers for partial differential equations (PDEs) that govern a wide range of physical applications. We consider a sequence of PDE-motivated bake-off problems designed to establish best practices for efficient high-order simulations across a variety of codes and platforms. We measure peak performance (degrees of freedom per second) on a fixed number of nodes and identify effective code optimization strategies for each architecture. In addition to peak performance, we identify the minimum time to solution at 80% parallel efficiency. The performance analysis is based on spectral and p-type finite elements but is equally applicable to a broad spectrum of numerical PDE discretizations, including finite difference, finite volume, and h-type finite elements.

97 MATHEMATICS AND COMPUTING↗

Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions

Here, a framework to offload four-index two-electron repulsion integrals to graphical processing units (GPUs) using OpenMP is discussed. The method has been applied to the Fock build for low angular momentum s and p functions in both the restricted Hartree–Fock (RHF) and in the effective fragment molecular orbital (EFMO) framework. Benchmark calculations for the GPU code for the pure RHF method show an increasing speedup relative to the existing OpenMP CPU code in GAMESS from 1.04 to 52× for clusters of 70–569 water molecules. The parallel efficiency on 24 NVIDIA V100 GPU boards also increases when increasing the system size: from 75 to 94% for water clusters that contain 303–1120 molecules. In the EFMO framework, the GPU Fock build shows a high linear scalability up to 4608 V100s with a parallel efficiency of 96% for calculations on a solvated mesoporous silica nanoparticle system with ~67,000 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗