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At least 883 records · Page 49

The Case for Strong Scaling in Deep Learning: Training Large 3D CNNs with Hybrid Parallelism

Here, we present scalable hybrid-parallel algorithms for training large-scale 3D convolutional neural networks. Deep learning-based emerging scientific workflows often require model training with large, high-dimensional samples, which can make training much more costly and even infeasible due to excessive memory usage. We solve these challenges by extensively applying hybrid parallelism throughout the end-to-end training pipeline, including both computations and I/O. Our hybrid-parallel algorithm extends the standard data parallelism with spatial parallelism, which partitions a single sample in the spatial domain, realizing strong scaling beyond the mini-batch dimension with a larger aggregated memory capacity. We evaluate our proposed training algorithms with two challenging 3D CNNs, CosmoFlow and 3D U-Net. Our comprehensive performance studies show that good weak and strong scaling can be achieved for both networks using up to 2K GPUs. More importantly, we enable training of CosmoFlow with much larger samples than previously possible, realizing an order-of-magnitude improvement in prediction accuracy.

97 MATHEMATICS AND COMPUTING↗

AMR-Wind: A Performance-Portable, High-Fidelity Flow Solver for Wind Farm Simulations

We present AMR-Wind, a verified and validated high-fidelity computational-fluid-dynamics code for wind farm flows. AMR-Wind is a block-structured, adaptive-mesh, incompressible-flow solver that enables predictive simulations of the atmospheric boundary layer and wind plants. It is a highly scalable code designed for parallel high-performance computing with a specific focus on performance portability for current and future computing architectures, including graphical processing units (GPUs). In this paper, we detail the governing equations, the numerical methods, and the turbine models. Establishing a foundation for the correctness of the code, we present the results of formal verification and validation. The verification studies, which include a novel actuator line test case, indicate that AMR-Wind is spatially and temporally second-order accurate. The validation studies demonstrate that the key physics capabilities implemented in the code, including actuator disk models, actuator line models, turbulence models, and large eddy simulation (LES) models for atmospheric boundary layers, perform well in comparison to reference data from established computational tools and theory. We conclude with a demonstration simulation of a 12-turbine wind farm operating in a turbulent atmospheric boundary layer, detailing computational performance and realistic wake interactions.

17 WIND ENERGY↗

Parallel IO Libraries for Managing HEP Experimental Data

The computing and storage requirements of the energy and intensity frontiers will grow significantly during the Run 4 & 5 and the HL-LHC era. Similarly, in the intensity frontier, with larger trig ger readouts during supernovae explosions, the Deep Underground Neutrino Experiment (DUNE) will have unique computing challenges that could be addressed by the use of parallel and accelerated dataprocessing capabilities. Most of the requirements of the energy and intensity frontier experiments rely on increasing the role of high performance computing (HPC) in the HEP community. In this presentation, we will describe our ongoing efforts that are focused on using HPC resources for the next generation HEP experiments. The HEPCCE (High Energy Physics-Center for Computational Excellence) IOS (Input/Output and Storage) group has been developing approaches to map HEP data to the HDF5 , an IO library optimized for the HPC platforms to store the intermediate HEP data. The complex HEP data products are serialized using ROOT to allow for experiment independent general mapping approaches of the HEP data to the HDF5 format. The mapping approaches can be optimized for high performance parallel IO. Similarly, simpler data can be directly mapped into the HDF5, which can also be suitable for offloading into the GPUs directly. We will present our works on both complex and simple data model models.

Bashyal, Amit↗

Reconstruction of Charged Particle Tracks in Realistic Detector Geometry Using a Vectorized and Parallelized Kalman Filter Algorithm

One of the most computationally challenging problems expected for the High-Luminosity Large Hadron Collider (HL-LHC) is finding and fitting particle tracks during event reconstruction. Algorithms used at the LHC today rely on Kalman filtering, which builds physical trajectories incrementally while incorporating material e ects and error estimation. Recognizing the need for faster computational throughput, we have adapted Kalman-filterbased methods for highly parallel, many-core SIMD and SIMT architectures that are now prevalent in high-performance hardware. Previously we observed significant parallel speedups, with physics performance comparable to CMS standard tracking, on Intel Xeon, Intel Xeon Phi, and (to a limited extent) NVIDIA GPUs. While early tests were based on artificial events occurring inside an idealized barrel detector, we showed subsequently that our mkFit software builds tracks successfully from complex simulated events (including detector pileup) occurring inside a geometrically accurate representation of the CMS-2017 tracker. Here, we report on advances in both the computational and physics performance of mkFit, as well as progress toward integration with CMS production software. Recently we have improved the overall eciency of the algorithm by preserving short track candidates at a relatively early stage rather than attempting to extend them over many layers. Moreover, mkFit formerly produced an excess of duplicate tracks; these are now explicitly removed in an additional processing step. We demonstrate that with these enhancements, mkFit becomes a suitable choice for the first iteration of CMS tracking, and eventually for later iterations as well. We plan to test this capability in the CMS High Level Trigger during Run 3 of the LHC, with an ultimate goal of using it in both the CMS HLT and oine reconstruction for the HL-LHC CMS tracker.

Cerati, Giuseppe↗

miniVite: A Graph Analytics Benchmarking Tool for Massively Parallel Systems

Benchmarking of high performance computing sys-tems can help provide critical insights for ef?cient design of computing systems and software applications. Although a large number of tools for benchmarking exist, there is a lack of rep-resentative benchmarks for the class of irregular computations as exempli?ed by graph analytics. In this paper, we propose miniVite as a representative graph analytics benchmark tool to test a variety of distributed-memory systems. Graph clustering, popularly known as community detection, is a prototypical graph operation used in numerous scienti?c computing and analytics applications. The goal of clustering is to partition a graph into clusters (or communities) such that each cluster consists of vertices that are densely connected within the cluster and sparsely connected to the rest of the graph. Modu-larity optimization is a popular technique for identifying clusters in a graph. Ef?cient parallelization of modularity optimization-based algorithms is challenging. One successful approach was conceived in Vite, a distributed-memory implementation of the Louvain algorithm that incorporates several heuristics. We introduce miniVite as a representative but simpli?ed variant of Vite, to serve as a prototypical graph analytics benchmarking tool. Unlike other graph-based methods such as breadth-?rst search and betweenness centrality, miniVite represents highly complex computational patterns stressing a variety of system features, which can provide crucial insight for co-design of future computing systems.

community detection, parallel, MPI↗

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↗

Automatic Differentiation for Adjoint Stencil Loops

Stencil loops are a common motif in computations including convolutional neural networks, structured-mesh solvers for partial differential equations, and image processing. Stencil loops are easy to parallelise, and their fast execution is aided by compilers, libraries, and domain-specific languages. Reverse-mode automatic differentiation, also known as algorithmic differentiation, autodiff, adjoint differentiation, or back-propagation, is sometimes used to obtain gradients of programs that contain stencil loops. Unfortunately, conventional automatic differentiation results in a memory access pattern that is not stencil-like and not easily parallelisable. In this paper we present a novel combination of automatic differentiation and loop transformations that preserves the structure and memory access pattern of stencil loops, while computing fully consistent derivatives. The generated loops can be parallelised and optimised for performance in the same way and using the same tools as the original computation. We have implemented this new technique in the Python tool PerforAD, which we release with this paper along with test cases derived from seismic imaging and computational fluid dynamics applications.

Automatic Differentiation↗

Large-scale atomistic calculations of clusters in intense x-ray pulses

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that lead to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.

74 ATOMIC AND MOLECULAR PHYSICS↗

psst: An open-source power system simulation toolbox in Python

This paper is an overview of Power System Simulation Toolbox (psst). psst is an open-source Python application for the simulation and analysis of power system models. psst simulates the wholesale market operation by solving a DC Optimal Power Flow (DCOPF), Security Constrained Unit Commitment (SCUC) and a Security Constrained Economic Dispatch (SCED). psst also includes models for the various entities in a power system such as Generator Companies (GenCos), Load Serving Entities (LSEs) and an Independent System Operator (ISO). psst features an open modular object oriented architecture that will make it useful for researchers to customize, expand, experiment beyond solving traditional problems. psst also includes a web based Graphical User Interface (GUI) that allows for user friendly interaction and for implementation on remote High Performance Computing (HPCs) clusters for parallelized operations. This paper also provides an illustrative application of psst and benchmarks with standard IEEE test cases to show the advanced features and the performance of toolbox.

97 MATHEMATICS AND COMPUTING↗

Simulating the Effect of Fracture Connectivity on Repository Performance with GDSA Framework - 18589

This work examines the possible migration of radionuclides from a deep geologic nuclear waste repository sited in fractured crystalline host rock. The key safety concern is the potential effect on waste isolation of the inter-connectivity of the fracture network, which is primarily established by the temporal evolution of the temperature and stress fields at the time of original rock intrusion and cooling. Two end members are considered in these simulations, one with a high degree of connectivity to the biosphere, such that advective transport through the fracture and fault network controls radionuclide migration, and the other with a low degree of connectivity, such that slow diffusive transport through the crystalline rock matrix is the controlling process for radionuclide migration to the biosphere. Both end members have several areally extensive, high-transmissivity deformation zones, whose distance to the repository is an important factor for waste isolation capability. Uncertainties in fracture properties (transmissivity, orientation, radius) and fracture distribution also give rise to uncertainty in waste isolation capability (i.e., the overall connectivity of the repository with the surface biosphere). These types of natural system uncertainties are generally present in any geologic site-characterization program and thus represent an important factor in assessing repository performance in hard rock environments. The waste considered in these simulations are spent fuel rod assemblies from the U.S. commercial nuclear reactor fleet. Thermal output of the waste must be considered in the simulations and can influence the rate and timing of waste package failure, waste form degradation, and fluid flux due to thermal expansion around the repository horizon. To achieve a high-fidelity representation of radionuclide transport in fractures and rock matrix, combined with thermal energy transport and fluid flow in fractures and matrix, the mathematical model is solved numerically in a parallel high-performance computing (HPC) environment on a finite volume unstructured grid consisting of approximately 5 million cells, using Geologic Disposal Safety Assessment (GDSA) Framework (https://pa.sandia.gov), an open-source performance assessment tool for deep underground disposal of nuclear waste. GDSA Framework uses PFLOTRAN to solve the balance equations on a three-dimensional grid with heterogeneous properties, using multiple processors in a parallel configuration based on domain decomposition. The fracture networks in these simulations are originally generated as discrete fracture networks (DFNs), which are sets of two-dimensional planes distributed in a three-dimensional domain. The method used in GDSA Framework maps the stochastically generated DFN to an equivalent continuous porous medium (ECPM) domain that allows for the simulation of coupled heat flow, fluid flow, and radionuclide transport, including heat conduction through the matrix of the fractured rock, which is a process not easily modeled in a DFN representation. Computational efficiency is also greatly enhanced using the ECPM method, allowing for a realistic representation and analysis of uncertainties in a multi-realization performance assessment of a deep geologic repository. The effect of fracture connectivity on the waste isolation safety function, as brought to light by these GDSA Framework simulations, points to the importance of including a realistic representation of uncertainties in fracture properties and distribution (effectively, uncertainty in spatial heterogeneity) in repository safety assessment simulations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Enhancing scalability of a matrix-free eigensolver for studying many-body localization

We propose several techniques to enhance the parallel scalability of a matrix-free eigensolver designed for studying many-body localization (MBL) of quantum spin chain models with nearest-neighbor interactions and on-site disorder. This type of problem is computationally challenging because the dimension of the associated Hamiltonian matrix grows exponentially with respect to the number of spins L, and we need to average over different realizations of the random disorder to obtain relevant statistical behavior. For each disorder realization, we need to compute eigenvalues from different regions of the spectrum and their corresponding eigenvectors. In previous work, the interior eigenstates for a single eigenvalue problem are computed via the shift-and-invert Lanczos algorithm. Due to the extremely high memory footprint of the LU factorizations, this technique is not well suited for large L’s. For example, we need thousands of compute nodes on modern high performance computing infrastructures to go beyond L = 24. The matrix-free approach does not suffer from this memory bottleneck, however, its scalability is limited by a computation and communication load imbalance. To reduce this imbalance and to significantly enhance the scalability of the matrix-free eigensolver, we reorder the matrix and leverage the consistent space runtime, CSPACER. We also show its efficiency in managing irregular communication patterns at scale compared to optimized MPI non-blocking two-sided and one-sided RMA implementation variants. This effort enables us to study MBL for spin chains with a larger number of spins. The efficiency and effectiveness of the proposed algorithm is demonstrated by computing eigenstates on a massively parallel many-core high performance computer.

METIS↗

An O(N logN) multi-layer boundary element method for direct computation of sound propagation in shallow water environments

Direct three-dimensional (3D) numerical simulations of acoustic fields in range-dependent shallow water environments remains a challenge due to environmental complexities and large computational cost.We develop an efficient 3D boundary element method (BEM) for shallow water acoustic propagation which utilizes a Pre-corrected Fast Fourier Transform (PFFT) approach to reduce the computational effort from O ( N 2~3 ) to O ( N log N ) where N is the total number of boundary unknowns. To account for inhomogeneous media, the method allows for arbitrary number of coupled multi-layer BEM sub-domains. With O ( N log N ) efficiency and the use of massively parallel high-performance computing platforms, we are able to conduct multi-layer 3D direct simulations of low-mid frequency acoustics over kilometer ranges. Furthermore we perform extensive validations of the method and provide two shallow water waveguide examples benchmarked against theoretical solutions. To illustrate the efficacy and usefulness of the PFFT-BEM method, we perform 3D large-scale direct simulations to assess the performance of two established canonical models: axisymmetric coupled mode model for 3D seamount; and Kirchhoff approximation and perturbation theory for 3D rough surface scattering.

42 ENGINEERING↗

Scalable Deep Learning via I/O Analysis and Optimization

Scalable deep neural network training has been gaining prominence because of the increasing importance of deep learning in a multitude of scientific and commercial domains. Consequently, a number of researchers have investigated techniques to optimize deep learning systems. Much of the prior work has focused on runtime and algorithmic enhancements to optimize the computation and communication. Despite these enhancements, however, deep learning systems still suffer from scalability limitations, particularly with respect to data I/O. This situation is especially true for training models where the computation can be effectively parallelized, leaving I/O as the major bottleneck. In fact, our analysis shows that I/O can take up to 90% of the total training time. Thus, in this article, we first analyze LMDB, the most widely used I/O subsystem of deep learning frameworks, to understand the causes of this I/O inefficiency. Based on our analysis, we propose LMDBIO—an optimized I/O plugin for scalable deep learning. LMDBIO includes six novel optimizations that together address the various shortcomings in existing I/O for deep learning. Lastly, our experimental results show that LMDBIO significantly outperforms LMDB in all cases and improves overall application performance by up to 65-fold on a 9,216-core system.

97 MATHEMATICS AND COMPUTING↗

Computable and Operationally Meaningful Multipartite Entanglement Measures

Multipartite entanglement is an essential resource for quantum communication, quantum computing, quantum sensing, and quantum networks. The utility of a quantum state |ψ$\rangle$ for these applications is often directly related to the degree or type of entanglement present in |ψ$\rangle$. Therefore, efficiently quantifying and characterizing multipartite entanglement is of paramount importance. Here, in this work, we introduce a family of multipartite entanglement measures, called concentratable entanglements. Several well-known entanglement measures are recovered as special cases of our family of measures, and hence we provide a general framework for quantifying multipartite entanglement. We prove that the entire family does not increase, on average, under local operations and classical communications. We also provide an operational meaning for these measures in terms of probabilistic concentration of entanglement into Bell pairs. Finally, we show that these quantities can be efficiently estimated on a quantum computer by implementing a parallelized SWAP test, opening up a research direction for measuring multipartite entanglement on quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Management and Storage of Scientific Data

Scientific discoveries rely heavily on efficient access, search, and management of massive data sets. Data management technologies have, for decades, provided foundational capabilities for scientific computing. Just as storage, input/output (I/O), and data management have been fundamental to simulation-based science for many years, so too are capable data-management technologies key to the success of today’s scientific workflows utilizing data intensive and machine learning (ML) techniques. The Department of Energy, Office of Science, Advanced Scientific Computing Research (ASCR) program has invested broadly in data-management research focused on high-performance computing (HPC) systems, from parallel file systems that store data to application software that makes these systems more productive. Still, advances in technology combined with growing diversity of supported science strongly motivate continued investment in this area. In January 2022, ASCR convened a workshop to identify priority research directions in the area of data management for high-performance and scientific computing. Attendees were challenged to identify promising approaches that would support the breadth of the DOE mission, including the explosion of artificial intelligence (AI) uses and the growing needs of experimental and observational science. Technological and science drivers were identified and considered as they relate to key aspects of data management such as interfaces, architectural design, and FAIR principles (Findable, Accessible, Interoperable, and Reusable). The thoughts of the workshop participants were distilled into a set of four priority research directions with the potential for high impact on DOE science. These research directions are summarized in the following pages.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Evaluation of pre-training large language models on leadership-class supercomputers

Large language models (LLMs) have arisen rapidly to the center stage of artificial intelligence as the foundation models applicable to many downstream learning tasks. However, how to effectively build, train, and serve such models for many high-stake and first-principle-based scientific use cases are both of great interests and of great challenges. Moreover, pre-training LLMs with billions or even trillions of parameters can be prohibitively expensive not just for academic institutions, but also for well-funded industrial and government labs. Furthermore, the energy cost and the environmental impact of developing LLMs must be kept in mind. Here, in this work, we conduct a first-of-its-kind performance analysis to understand the time and energy cost of pre-training LLMs on the Department of Energy (DOE)’s leadership-class supercomputers. Employing state-of-the-art distributed training techniques, we evaluate the computational performance of various parallelization approaches at scale for a range of model sizes, and establish a projection model for the cost of full training. Our findings provide baseline results, best practices, and heuristics for pre-training such large models that should be valuable to HPC community at large. We also offer insights and optimization strategies for using the first exascale computing system, Frontier, to train models of the size of GPT-3 and beyond.

97 MATHEMATICS AND COMPUTING↗

Sparse, iterative simulation methods for one-dimensional laminar flames

Sparse, iterative simulation methods for one-dimensional laminar flames are proposed. The resulting steady and unsteady flame solvers exploit approximate Jacobians to greatly reduce the computational cost associated with matrix operations. The constant, non-unity Lewis number assumption is introduced to further reduce the computational cost. The solvers are also parallelized to reduce time-to-solution on distributed memory computer systems. Computed laminar flame speeds and species profiles for a range of chemical mechanisms (from 10 to 2878 species) are compared against a well-validated commercial code and are found to be consistent within solver tolerances. The computation times of both the unsteady and steady solutions increase only linearly with the number of species, which is a significant improvement over the quadratic or cubic scaling of existing steady-state flame solvers. For the largest mechanism tested, the steady-state flame solver is two orders of magnitude faster than commonly-used codes. The use of an approximate Jacobian is shown to reduce the rate of convergence for the steady-state solver, but does not significantly affect the domain of convergence. The steady-state solver with approximate Jacobian is thus well suited for computationally efficient laminar flame speed sweeps with large kinetic mechanisms.

42 ENGINEERING↗

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗