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Rotation equivariant graph neural networks, i.e., networks designed to guarantee certain geometric relations between their inputs and outputs, yield state-of-the-art performance on spatial deep learning tasks. They exhibit high data efficiency during training and significantly reduced inference time for interatomic potential calculations compared to classical approaches. Key to these models is the Clebsch-Gordon (CG) tensor product, a kernel that contracts two dense feature vectors with a highly structured sparse tensor to produce a dense output vector. The operation, which may be repeated millions of times for typical equivariant models, is a costly and inefficient bottleneck. We introduce a GPU sparse kernel generator for the CG tensor product that provides significant speedup over the best existing open and closed-source implementations. Our implementation achieves high performance by carefully managing GPU shared memory through static analysis at model compile-time, minimizing reads and writes to global memory. We break the tensor product into a series of kernels with operands that fit entirely into registers, enabling us to emit long arithmetic instruction streams that maximize instruction-level parallelism. By fusing the CG tensor product with a subsequent graph convolution, we reduce both intermediate storage and global memory traffic over naive approaches that duplicate input data. We also provide optimized kernels for the gradient of the CG tensor product and a novel identity for the higher partial derivatives required to predict interatomic forces. Our fused kernels offer up to 4.5x speedup for the forward pass and 3x for the backward pass over NVIDIA cuEquivariance, as well as >10x speedup over the widely-used e3nn package. We offer up to 5.3x inference-time speedup for the MACE chemistry foundation model over the original unoptimized version., Comment: 12 pages, 9 figures, 3 tables

The standardization of an interface for dense linear algebra operations in the BLAS standard has enabled interoperability between different linear algebra libraries, thereby boosting the success of scientific computing, in particular in scientific HPC. Despite numerous efforts in the past, the community has not yet agreed on a standardization for sparse linear algebra operations due to numerous reasons. One is the fact that sparse linear algebra objects allow for many different storage formats, and different hardware may favor different storage formats. This makes the definition of a FORTRAN-style all-circumventing interface extremely challenging. Another reason is that opposed to dense linear algebra functionality, in sparse linear algebra, the size of the sparse data structure for the operation result is not always known prior to the information. Furthermore, as opposed to the standardization effort for dense linear algebra, we are late in the technology readiness cycle, and many production-ready software libraries using sparse linear algebra routines have implemented and committed to their own sparse BLAS interface. At the same time, there exists a demand for standardization that would improve interoperability, and sustainability, and allow for easier integration of building blocks. In an inclusive, cross-institutional effort involving numerous academic institutions, US National Labs, and industry, we spent two years designing a hardware-portable interface for basic sparse linear algebra functionality that serves the user needs and is compatible with the different interfaces currently used by different vendors. In this paper, we present a C++ API for sparse linear algebra functionality, discuss the design choices, and detail how software developers preserve a lot of freedom in terms of how to implement functionality behind this API., Comment: 43 pages

The MIT/IEEE/Amazon GraphChallenge encourages community approaches to developing new solutions for analyzing graphs and sparse data derived from social media, sensor feeds, and scientific data to discover relationships between events as they unfold in the field. The anonymized network sensing Graph Challenge seeks to enable large, open, community-based approaches to protecting networks. Many large-scale networking problems can only be solved with community access to very broad data sets with the highest regard for privacy and strong community buy-in. Such approaches often require community-based data sharing. In the broader networking community (commercial, federal, and academia) anonymized source-to-destination traffic matrices with standard data sharing agreements have emerged as a data product that can meet many of these requirements. This challenge provides an opportunity to highlight novel approaches for optimizing the construction and analysis of anonymized traffic matrices using over 100 billion network packets derived from the largest Internet telescope in the world (CAIDA). This challenge specifies the anonymization, construction, and analysis of these traffic matrices. A GraphBLAS reference implementation is provided, but the use of GraphBLAS is not required in this Graph Challenge. As with prior Graph Challenges the goal is to provide a well-defined context for demonstrating innovation. Graph Challenge participants are free to select (with accompanying explanation) the Graph Challenge elements that are appropriate for highlighting their innovations., Comment: Accepted to IEEE HPEC 2024

Understanding what is normal is a key aspect of protecting a domain. Other domains invest heavily in observational science to develop models of normal behavior to better detect anomalies. Recent advances in high performance graph libraries, such as the GraphBLAS, coupled with supercomputers enables processing of the trillions of observations required. We leverage this approach to synthesize low-parameter observational models of anonymized Internet traffic with a high regard for privacy., Comment: Accepted to IEEE HPEC, 7 pages, 6 figures, 1 table, 41 references

Multiplying two sparse matrices (SpGEMM) is a common computational primitive used in many areas including graph algorithms, bioinformatics, algebraic multigrid solvers, and randomized sketching. Distributed-memory parallel algorithms for SpGEMM have mainly focused on sparsity-oblivious approaches that use 2D and 3D partitioning. Sparsity-aware 1D algorithms can theoretically reduce communication by not fetching nonzeros of the sparse matrices that do not participate in the multiplication. Here, we present a distributed-memory 1D SpGEMM algorithm and implementation. It uses MPI RDMA operations to mitigate the cost of packing/unpacking submatrices for communication, and it uses a block fetching strategy to avoid excessive fine-grained messaging. Our results show that our 1D implementation outperforms state-of-the-art 2D and 3D implementations within CombBLAS for many configurations, inputs, and use cases, while remaining conceptually simpler., Comment: Accepted by 2024 International Conference on High Performance Computing, Networking, Storage and Analysis, 2024 (SC'24)

Sparse matrix multiplication is an important kernel for large-scale graph processing and other data-intensive applications. In this paper, we implement various asynchronous, RDMA-based sparse times dense (SpMM) and sparse times sparse (SpGEMM) algorithms, evaluating their performance running in a distributed memory setting on GPUs. Our RDMA-based implementations use the NVSHMEM communication library for direct, asynchronous one-sided communication between GPUs. We compare our asynchronous implementations to state-of-the-art bulk synchronous GPU libraries as well as a CUDA-aware MPI implementation of the SUMMA algorithm. We find that asynchronous RDMA-based implementations are able to offer favorable performance compared to bulk synchronous implementations, while also allowing for the straightforward implementation of novel work stealing algorithms., Comment: To appear in ACM International Conference on Supercomputing (ICS) 2024

Graph Neural Networks (GNNs) offer a compact and computationally efficient way to learn embeddings and classifications on graph data. GNN models are frequently large, making distributed minibatch training necessary. The primary contribution of this paper is new methods for reducing communication in the sampling step for distributed GNN training. Here, we propose a matrix-based bulk sampling approach that expresses sampling as a sparse matrix multiplication (SpGEMM) and samples multiple minibatches at once. When the input graph topology does not fit on a single device, our method distributes the graph and use communication-avoiding SpGEMM algorithms to scale GNN minibatch sampling, enabling GNN training on much larger graphs than those that can fit into a single device memory. When the input graph topology (but not the embeddings) fits in the memory of one GPU, our approach (1) performs sampling without communication, (2) amortizes the overheads of sampling a minibatch, and (3) can represent multiple sampling algorithms by simply using different matrix constructions. In addition to new methods for sampling, we introduce a pipeline that uses our matrix-based bulk sampling approach to provide end-to-end training results. We provide experimental results on the largest Open Graph Benchmark (OGB) datasets on $128$ GPUs, and show that our pipeline is $2.5\times$ faster than Quiver (a distributed extension to PyTorch-Geometric) on a $3$-layer GraphSAGE network. On datasets outside of OGB, we show a $8.46\times$ speedup on $128$ GPUs in per-epoch time. Finally, we show scaling when the graph is distributed across GPUs and scaling for both node-wise and layer-wise sampling algorithms., Comment: Proceedings of Machine Learning and Systems

This work focuses on accelerating the multiplication of a dense random matrix with a (fixed) sparse matrix, which is frequently used in sketching algorithms. We develop a novel scheme that takes advantage of blocking and recomputation (on-the-fly random number generation) to accelerate this operation. The techniques we propose decrease memory movement, thereby increasing the algorithm's parallel scalability in shared memory architectures. On the Intel Frontera architecture, our algorithm can achieve 2x speedups over libraries such as Eigen and Intel MKL on some examples. In addition, with 32 threads, we can obtain a parallel efficiency of up to approximately 45%. We also present a theoretical analysis for the memory movement lower bound of our algorithm, showing that under mild assumptions, it's possible to beat the data movement lower bound of general matrix-matrix multiply (GEMM) by a factor of $\sqrt M$, where $M$ is the cache size. Finally, we incorporate our sketching algorithm into a randomized least squares solver. For extremely over-determined sparse input matrices, we show that our results are competitive with SuiteSparse; in some cases, we obtain a speedup of 10x over SuiteSparse.

This paper introduces the batch-parallel Compressed Packed Memory Array (CPMA), a compressed, dynamic, ordered set data structure based on the Packed Memory Array (PMA). Traditionally, batch-parallel sets are built on pointer-based data structures such as trees because pointer-based structures enable fast parallel unions via pointer manipulation. When compared with cache-optimized trees, PMAs were slower to update but faster to scan. The batch-parallel CPMA overcomes this tradeoff between updates and scans by optimizing for cache-friendliness. On average, the CPMA achieves 3x faster batch-insert throughput and 4x faster range-query throughput compared with compressed PaC-trees, a state-of-the-art batch-parallel set library based on cache-optimized trees. We further evaluate the CPMA compared with compressed PaC-trees and Aspen, a state-of-the-art system, on a real-world application of dynamic-graph processing. The CPMA is on average 1.2x faster on a suite of graph algorithms and 2x faster on batch inserts when compared with compressed PaC-trees. Furthermore, the CPMA is on average 1.3x faster on graph algorithms and 2x faster on batch inserts compared with Aspen.

Dedicated accelerator hardware has become essential for processing AI-based workloads, leading to the rise of novel accelerator architectures. Furthermore, fundamental differences in memory architecture and parallelism have made these accelerators targets for scientific computing. The sequence alignment problem is fundamental in bioinformatics; we have implemented the $X$-Drop algorithm, a heuristic method for pairwise alignment that reduces search space, on the Graphcore Intelligence Processor Unit (IPU) accelerator. The $X$-Drop algorithm has an irregular computational pattern, which makes it difficult to accelerate due to load balancing. Here, we introduce a graph-based partitioning and queue-based batch system to improve load balancing. Our implementation achieves $10\times$ speedup over a state-of-the-art GPU implementation and up to $4.65\times$ compared to CPU. In addition, we introduce a memory-restricted $X$-Drop algorithm that reduces memory footprint by $55\times$ and efficiently uses the IPU's limited low-latency SRAM. This optimization further improves the strong scaling performance by $3.6\times$., Comment: 12 pages, 7 figures, 2 tables

Similarity search is one of the most fundamental computations that are regularly performed on ever-increasing protein datasets. Scalability is of paramount importance for uncovering novel phenomena that occur at very large scales. We unleash the power of over 20,000 GPUs on the Summit system to perform all-vs-all protein similarity search on one of the largest publicly available datasets with 405 million proteins, in less than 3.5 hours, cutting the time-to-solution for many use cases from weeks. The variability of protein sequence lengths, as well as the sparsity of the space of pairwise comparisons, make this a challenging problem in distributed memory. Due to the need to construct and maintain a data structure holding indices to all other sequences, this application has a huge memory footprint that makes it hard to scale the problem sizes. We overcome this memory limitation by innovative matrix-based blocking techniques, without introducing additional load imbalance., Comment: 2022 ACM Gordon Bell Prize Finalist

We present a data structure to randomly sample rows from the Khatri-Rao product of several matrices according to the exact distribution of its leverage scores. Our proposed sampler draws each row in time logarithmic in the height of the Khatri-Rao product and quadratic in its column count, with persistent space overhead at most the size of the input matrices. As a result, it tractably draws samples even when the matrices forming the Khatri-Rao product have tens of millions of rows each. When used to sketch the linear least squares problems arising in CANDECOMP / PARAFAC tensor decomposition, our method achieves lower asymptotic complexity per solve than recent state-of-the-art methods. Experiments on billion-scale sparse tensors validate our claims, with our algorithm achieving higher accuracy than competing methods as the decomposition rank grows., Comment: The 37th Conference on Neural Information Processing Systems (Neurips'23). 28 pages, 10 figures, 6 tables

Candecomp / PARAFAC (CP) decomposition, a generalization of the matrix singular value decomposition to higher-dimensional tensors, is a popular tool for analyzing multidimensional sparse data. On tensors with billions of nonzero entries, computing a CP decomposition is a computationally intensive task. We propose the first distributed-memory implementations of two randomized CP decomposition algorithms, CP-ARLS-LEV and STS-CP, that offer nearly an order-of-magnitude speedup at high decomposition ranks over well-tuned non-randomized decomposition packages. Both algorithms rely on leverage score sampling and enjoy strong theoretical guarantees, each with varying time and accuracy tradeoffs. We tailor the communication schedule for our random sampling algorithms, eliminating expensive reduction collectives and forcing communication costs to scale with the random sample count. Finally, we optimize the local storage format for our methods, switching between analogues of compressed sparse column and compressed sparse row formats. Experiments show that our methods are fast and scalable, producing 11x speedup over SPLATT by decomposing the billion-scale Reddit tensor on 512 CPU cores in under two minutes., Comment: To appear in the Proceedings of the 36th ACM Symposium on Parallelism in Algorithms and Architectures (SPAA'24). 14 pages, 13 figures, 5 tables

Modern network sensors continuously produce enormous quantities of raw data that are beyond the capacity of human analysts. Cross-correlation of network sensors increases this challenge by enriching every network event with additional metadata. These large volumes of enriched network data present opportunities to statistically characterize network traffic and quickly answer a key question: "What are the primary cyber characteristics of my network data?" The Python GraphBLAS and PyD4M analysis frameworks enable anonymized statistical analysis to be performed quickly and efficiently on very large network data sets. This approach is tested using billions of anonymized network data samples from the largest Internet observatory (CAIDA Telescope) and tens of millions of anonymized records from the largest commercially available background enrichment capability (GreyNoise). The analysis confirms that most of the enriched variables follow expected heavy-tail distributions and that a large fraction of the network traffic is due to a small number of cyber activities. This information can simplify the cyber analysts' task by enabling prioritization of cyber activities based on statistical prevalence. -- Los sensores de red modernos producen enormes cantidades de datos sin procesar que est\'an m\'as all\'a de la capacidad del an\'alisis humano. Una correlaci\'on cruzada de sensores de red se convierte en un desaf\'io al enriquecer cada evento de red con metadatos adicionales. Estos grandes vol\'umenes de datos de red enriquecidos presentan una oportunidad para caracterizar estad\'isticamente el tr\'afico de red y responder a la pregunta: "?Cu\'ales son las principales caracter\'isticas cibern\'eticas de mis datos de red?" Los esquemas de an\'alisis de Python GraphBLAS y D4M permiten realizar an\'alisis estad\'isticos an\'onimos, r\'apidos y eficientes en conjuntos grandes de datos de red. Este enfoque se prueba utilizando miles de millones de muestras de datos de red an\'onimos del observatorio de Internet m\'as grande (Telescopio CAIDA) y decenas de millones de registros an\'onimos del fondo comercial con la mayor capacidad de enriquecimiento (GreyNoise). El an\'alisis confirma que la mayor\'ia de las variables enriquecidas siguen las distribuciones de cola pesada y que una gran fracci\'on del tr\'afico de red se debe a una peque\`na cantidad de actividades cibern\'eticas. Esta informaci\'on puede simplificar la tarea de los analistas cibern\'eticos al permitir la priorizaci\'on de las actividades cibern\'eticas en funci\'on de la prevalencia estad\'istica., Comment: 17 pages, 16 figures, HPEC, Spanish version

De novo genome assembly, i.e., rebuilding the sequence of an unknown genome from redundant and erroneous short sequences, is a key but computationally intensive step in many genomics pipelines. The exponential growth of genomic data is increasing the computational demand and requires scalable, high-performance approaches. In this work, we present a novel distributed-memory algorithm that, from a string graph representation of the genome and using sparse matrices, generates the contig set, i.e., overlapping sequences that form a map representing a region of a chromosome. Using matrix abstraction, we mask branches in the string graph and compute the connected component to group genomic sequences that belong to the same linear chain (i.e., contig). Then, we perform multiway number partitioning to minimize the load imbalance in local assembly, i.e., concatenation of sequences from a given contig. Based on the assignment obtained by partitioning, we compute the induce subgraph function to redistribute sequences between processes, resulting in a set of local sparse matrices. Finally, we traverse each matrix using depth-first search to concatenate sequences. Our algorithm shows good scaling with parallel efficiency up to 80% on 128 nodes, resulting in uniform genome coverage and showing promising results in terms of assembly quality. Our contig generation algorithm localizes the assembly process to significantly reduce the amount of computation spent on this step. Our work is a step forward for efficient de novo long read assembly of large genomes in a distributed memory., Comment: ICPP22, August 29-September 1, 2022, Bordeaux, France

Long range detection is a cornerstone of defense in many operating domains (land, sea, undersea, air, space, ..,). In the cyber domain, long range detection requires the analysis of significant network traffic from a variety of observatories and outposts. Construction of anonymized hypersparse traffic matrices on edge network devices can be a key enabler by providing significant data compression in a rapidly analyzable format that protects privacy. GraphBLAS is ideally suited for both constructing and analyzing anonymized hypersparse traffic matrices. The performance of GraphBLAS on an Accolade Technologies edge network device is demonstrated on a near worse case traffic scenario using a continuous stream of CAIDA Telescope darknet packets. The performance for varying numbers of traffic buffers, threads, and processor cores is explored. Anonymized hypersparse traffic matrices can be constructed at a rate of over 50,000,000 packets per second; exceeding a typical 400 Gigabit network link. This performance demonstrates that anonymized hypersparse traffic matrices are readily computable on edge network devices with minimal compute resources and can be a viable data product for such devices., Comment: Accepted to IEEE HPEC, Outstanding Paper Award, 8 pages, 8 figures, 1 table, 70 references. arXiv admin note: text overlap with arXiv:2108.06653, arXiv:2008.00307, arXiv:2203.10230

The Internet has become a critical component of modern civilization requiring scientific exploration akin to endeavors to understand the land, sea, air, and space environments. Understanding the baseline statistical distributions of traffic are essential to the scientific understanding of the Internet. Correlating data from different Internet observatories and outposts can be a useful tool for gaining insights into these distributions. This work compares observed sources from the largest Internet telescope (the CAIDA darknet telescope) with those from a commercial outpost (the GreyNoise honeyfarm). Neither of these locations actively emit Internet traffic and provide distinct observations of unsolicited Internet traffic (primarily botnets and scanners). Newly developed GraphBLAS hyperspace matrices and D4M associative array technologies enable the efficient analysis of these data on significant scales. The CAIDA sources are well approximated by a Zipf-Mandelbrot distribution. Over a 6-month period 70\% of the brightest (highest frequency) sources in the CAIDA telescope are consistently detected by coeval observations in the GreyNoise honeyfarm. This overlap drops as the sources dim (reduce frequency) and as the time difference between the observations grows. The probability of seeing a CAIDA source is proportional to the logarithm of the brightness. The temporal correlations are well described by a modified Cauchy distribution. These observations are consistent with a correlated high frequency beam of sources that drifts on a time scale of a month., Comment: 8 pages, 8 figures, 2 tables, 59 references; accepted to GrAPL 2022. arXiv admin note: substantial text overlap with arXiv:2108.06653

Sampled Dense Times Dense Matrix Multiplication (SDDMM) and Sparse Times Dense Matrix Multiplication (SpMM) appear in diverse settings, such as collaborative filtering, document clustering, and graph embedding. Frequently, the SDDMM output becomes the input sparse matrix for a subsequent SpMM operation. Existing work has focused on shared memory parallelization of these primitives. While there has been extensive analysis of communication-minimizing distributed 1.5D algorithms for SpMM, no such analysis exists for SDDMM or the back-to-back sequence of SDDMM and SpMM, termed FusedMM. We show that distributed memory 1.5D and 2.5D algorithms for SpMM can be converted to algorithms for SDDMM with identical communication costs and input / output data layouts. Further, we give two communication-eliding strategies to reduce costs further for FusedMM kernels: either reusing the replication of an input dense matrix for the SDDMM and SpMM in sequence, or fusing the local SDDMM and SpMM kernels. We benchmark FusedMM algorithms on Cori, a Cray XC40 at LBNL, using Erdos-Renyi random matrices and large real-world sparse matrices. On 256 nodes with 68 cores each, 1.5D FusedMM algorithms using either communication eliding approach can save at least 30% of time spent exclusively in communication compared to executing a distributed-memory SpMM and SDDMM kernel in sequence. On real-world matrices with hundreds of millions of edges, all of our algorithms exhibit at least a 10x speedup over the SpMM algorithm in PETSc. On these matrices, our communication-eliding techniques exhibit runtimes up to 1.6 times faster than an unoptimized sequence of SDDMM and SpMM. We embed and test the scaling of our algorithms in real-world applications, including collaborative filtering via alternating-least-squares and inference for attention-based graph neural networks., Comment: To appear at the 36th IEEE International Parallel & Distributed Processing Symposium (IPDPS'22). 12 pages, 9 figures

We develop a family of parallel algorithms for the SpKAdd operation that adds a collection of k sparse matrices. SpKAdd is a much needed operation in many applications including distributed memory sparse matrix-matrix multiplication (SpGEMM), streaming accumulations of graphs, and algorithmic sparsification of the gradient updates in deep learning. While adding two sparse matrices is a common operation in Matlab, Python, Intel MKL, and various GraphBLAS libraries, these implementations do not perform well when adding a large collection of sparse matrices. We develop a series of algorithms using tree merging, heap, sparse accumulator, hash table, and sliding hash table data structures. Among them, hash-based algorithms attain the theoretical lower bounds both on the computational and I/O complexities and perform the best in practice. The newly-developed hash SpKAdd makes the computation of a distributed-memory SpGEMM algorithm at least 2x faster than that the previous state-of-the-art algorithms.

We present Atos, a task-parallel GPU dynamic scheduling framework that is especially suited to dynamic irregular applications. Compared to the dominant Bulk Synchronous Parallel (BSP) frameworks, Atos exposes additional concurrency by supporting task-parallel formulations of applications with relaxed dependencies, achieving higher GPU utilization, which is particularly significant for problems with concurrency bottlenecks. Atos also offers implicit task-parallel load balancing in addition to data-parallel load balancing, providing users the flexibility to balance between them to achieve optimal performance. Finally, Atos allows users to adapt to different use cases by controlling the kernel strategy and task-parallel granularity. We demonstrate that each of these controls is important in practice. We evaluate and analyze the performance of Atos vs. BSP on three applications: breadth-first search, PageRank, and graph coloring. Atos implementations achieve geomean speedups of 3.44x, 2.1x, and 2.77x and peak speedups of 12.8x, 3.2x, and 9.08x across three case studies, compared to a state-of-the-art BSP GPU implementation. Beyond simply quantifying the speedup, we extensively analyze the reasons behind each speedup. This deeper understanding allows us to derive general guidelines for how to select the optimal Atos configuration for different applications. Finally, our analysis provides insights for future dynamic scheduling framework designs., Comment: 12 pages, 4 figures

Computing the product of two sparse matrices (SpGEMM) is a fundamental operation in various combinatorial and graph algorithms as well as various bioinformatics and data analytics applications for computing inner-product similarities. For an important class of algorithms, only a subset of the output entries are needed, and the resulting operation is known as Masked SpGEMM since a subset of the output entries is considered to be "masked out". Existing algorithms for Masked SpGEMM usually do not consider mask as part of multiplication and either first compute a regular SpGEMM followed by masking, or perform a sparse inner product only for output elements that are not masked out. In this work, we investigate various novel algorithms and data structures for this rather challenging and important computation, and provide guidelines on how to design a fast Masked-SpGEMM for shared-memory architectures. Our evaluations show that factors such as matrix and mask density, mask structure and cache behavior play a vital role in attaining high performance for Masked SpGEMM. We evaluate our algorithms on a large number of matrices using several real-world benchmarks and show that our algorithms in most cases significantly outperform the state of the art for Masked SpGEMM implementations.

The Internet has never been more important to our society, and understanding the behavior of the Internet is essential. The Center for Applied Internet Data Analysis (CAIDA) Telescope observes a continuous stream of packets from an unsolicited darkspace representing 1/256 of the Internet. During 2019 and 2020 over 40,000,000,000,000 unique packets were collected representing the largest ever assembled public corpus of Internet traffic. Using the combined resources of the Supercomputing Centers at UC San Diego, Lawrence Berkeley National Laboratory, and MIT, the spatial temporal structure of anonymized source-destination pairs from the CAIDA Telescope data has been analyzed with GraphBLAS hierarchical hypersparse matrices. These analyses provide unique insight on this unsolicited Internet darkspace traffic with the discovery of many previously unseen scaling relations. The data show a significant sustained increase in unsolicited traffic corresponding to the start of the COVID19 pandemic, but relatively little change in the underlying scaling relations associated with unique sources, source fan-outs, unique links, destination fan-ins, and unique destinations. This work provides a demonstration of the practical feasibility and benefit of the safe collection and analysis of significant quantities of anonymized Internet traffic., Comment: 8 pages, 9 figures, 2 tables, 43 references, accepted to IEEE HPEC 2021. arXiv admin note: substantial text overlap with arXiv:2008.00307

Combinatorial algorithms such as those that arise in graph analysis, modeling of discrete systems, bioinformatics, and chemistry, are often hard to parallelize. The Combinatorial BLAS library implements key computational primitives for rapid development of combinatorial algorithms in distributed-memory systems. During the decade since its first introduction, the Combinatorial BLAS library has evolved and expanded significantly. This paper details many of the key technical features of Combinatorial BLAS version 2.0, such as communication avoidance, hierarchical parallelism via in-node multithreading, accelerator support via GPU kernels, generalized semiring support, implementations of key data structures and functions, and scalable distributed I/O operations for human-readable files. Our paper also presents several rules of thumb for choosing the right data structures and functions in Combinatorial BLAS 2.0, under various common application scenarios., Comment: To appear in IEEE Transactions on Parallel and Distributed Systems

Randomized algorithms have propelled advances in artificial intelligence and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. This report summarizes the outcomes of that workshop, "Randomized Algorithms for Scientific Computing (RASC)," held virtually across four days in December 2020 and January 2021.

Can cloud computing infrastructures provide HPC-competitive performance for scientific applications broadly? Despite prolific related literature, this question remains open. Answers are crucial for designing future systems and democratizing high-performance computing. We present a multi-level approach to investigate the performance gap between HPC and cloud computing, isolating different variables that contribute to this gap. Our experiments are divided into (i) hardware and system microbenchmarks and (ii) user application proxies. The results show that today's high-end cloud computing can deliver HPC-competitive performance not only for computationally intensive applications but also for memory- and communication-intensive applications - at least at modest scales - thanks to the high-speed memory systems and interconnects and dedicated batch scheduling now available on some cloud platforms.

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach., Comment: The first two authors contributed equally to this work

One of the most computationally intensive tasks in computational biology is de novo genome assembly, the decoding of the sequence of an unknown genome from redundant and erroneous short sequences. A common assembly paradigm identifies overlapping sequences, simplifies their layout, and creates consensus. Despite many algorithms developed in the literature, the efficient assembly of large genomes is still an open problem. In this work, we introduce new distributed-memory parallel algorithms for overlap detection and layout simplification steps of de novo genome assembly, and implement them in the diBELLA 2D pipeline. Our distributed memory algorithms for both overlap detection and layout simplification are based on linear-algebra operations over semirings using 2D distributed sparse matrices. Our layout step consists of performing a transitive reduction from the overlap graph to a string graph. We provide a detailed communication analysis of the main stages of our new algorithms. diBELLA 2D achieves near linear scaling with over 80% parallel efficiency for the human genome, reducing the runtime for overlap detection by 1.2-1.3x for the human genome and 1.5-1.9x for C. elegans compared to the state-of-the-art. Our transitive reduction algorithm outperforms an existing distributed-memory implementation by 10.5-13.3x for the human genome and 18-29x for the C. elegans. Our work paves the way for efficient de novo assembly of large genomes using long reads in distributed memory.

Sparse matrix-matrix multiplication (SpGEMM) is a widely used kernel in various graph, scientific computing and machine learning algorithms. In this paper, we consider SpGEMMs performed on hundreds of thousands of processors generating trillions of nonzeros in the output matrix. Distributed SpGEMM at this extreme scale faces two key challenges: (1) high communication cost and (2) inadequate memory to generate the output. We address these challenges with an integrated communication-avoiding and memory-constrained SpGEMM algorithm that scales to 262,144 cores (more than 1 million hardware threads) and can multiply sparse matrices of any size as long as inputs and a fraction of output fit in the aggregated memory. As we go from 16,384 cores to 262,144 cores on a Cray XC40 supercomputer, the new SpGEMM algorithm runs 10x faster when multiplying large-scale protein-similarity matrices., Comment: 14 pages, 15 figures

Identifying similar protein sequences is a core step in many computational biology pipelines such as detection of homologous protein sequences, generation of similarity protein graphs for downstream analysis, functional annotation and gene location. Performance and scalability of protein similarity searches have proven to be a bottleneck in many bioinformatics pipelines due to increases in cheap and abundant sequencing data. This work presents a new distributed-memory software, PASTIS. PASTIS relies on sparse matrix computations for efficient identification of possibly similar proteins. We use distributed sparse matrices for scalability and show that the sparse matrix infrastructure is a great fit for protein similarity searches when coupled with a fully-distributed dictionary of sequences that allows remote sequence requests to be fulfilled. Our algorithm incorporates the unique bias in amino acid sequence substitution in searches without altering the basic sparse matrix model, and in turn, achieves ideal scaling up to millions of protein sequences., Comment: To appear in International Conference for High Performance Computing, Networking, Storage, and Analysis (SC'20)

Graph Neural Networks (GNNs) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus higher communication costs compared to dense matrices, making GNNs harder to scale to high concurrencies than convolutional or fully-connected neural networks. We introduce a family of parallel algorithms for training GNNs and show that they can asymptotically reduce communication compared to previous parallel GNN training methods. We implement these algorithms, which are based on 1D, 1.5D, 2D, and 3D sparse-dense matrix multiplication, using torch.distributed on GPU-equipped clusters. Our algorithms optimize communication across the full GNN training pipeline. We train GNNs on over a hundred GPUs on multiple datasets, including a protein network with over a billion edges., Comment: To appear in International Conference for High Performance Computing, Networking, Storage, and Analysis (SC'20)

HipMCL is a high-performance distributed memory implementation of the popular Markov Cluster Algorithm (MCL) and can cluster large-scale networks within hours using a few thousand CPU-equipped nodes. It relies on sparse matrix computations and heavily makes use of the sparse matrix-sparse matrix multiplication kernel (SpGEMM). The existing parallel algorithms in HipMCL are not scalable to Exascale architectures, both due to their communication costs dominating the runtime at large concurrencies and also due to their inability to take advantage of accelerators that are increasingly popular. In this work, we systematically remove scalability and performance bottlenecks of HipMCL. We enable GPUs by performing the expensive expansion phase of the MCL algorithm on GPU. We propose a CPU-GPU joint distributed SpGEMM algorithm called pipelined Sparse SUMMA and integrate a probabilistic memory requirement estimator that is fast and accurate. We develop a new merging algorithm for the incremental processing of partial results produced by the GPUs, which improves the overlap efficiency and the peak memory usage. We also integrate a recent and faster algorithm for performing SpGEMM on CPUs. We validate our new algorithms and optimizations with extensive evaluations. With the enabling of the GPUs and integration of new algorithms, HipMCL is up to 12.4x faster, being able to cluster a network with 70 million proteins and 68 billion connections just under 15 minutes using 1024 nodes of ORNL's Summit supercomputer.

Pairwise sequence alignment is one of the most computationally intensive kernels in genomic data analysis, accounting for more than 90% of the runtime for key bioinformatics applications. This method is particularly expensive for third-generation sequences due to the high computational cost of analyzing sequences of length between 1Kb and 1Mb. Given the quadratic overhead of exact pairwise algorithms for long alignments, the community primarily relies on approximate algorithms that search only for high-quality alignments and stop early when one is not found. In this work, we present the first GPU optimization of the popular X-drop alignment algorithm, that we named LOGAN. Results show that our high-performance multi-GPU implementation achieves up to 181.6 GCUPS and speed-ups up to 6.6x and 30.7x using 1 and 6 NVIDIA Tesla V100, respectively, over the state-of-the-art software running on two IBM Power9 processors using 168 CPU threads, with equivalent accuracy. We also demonstrate a 2.3x LOGAN speed-up versus ksw2, a state-of-art vectorized algorithm for sequence alignment implemented in minimap2, a long-read mapping software. To highlight the impact of our work on a real-world application, we couple LOGAN with a many-to-many long-read alignment software called BELLA, and demonstrate that our implementation improves the overall BELLA runtime by up to 10.6x. Finally, we adapt the Roofline model for LOGAN and demonstrate that our implementation is near-optimal on the NVIDIA Tesla V100s.

We present a parallel algorithm and scalable implementation for genome analysis, specifically the problem of finding overlaps and alignments for data from "third generation" long read sequencers. While long sequences of DNA offer enormous advantages for biological analysis and insight, current long read sequencing instruments have high error rates and therefore require different approaches to analysis than their short read counterparts. Our work focuses on an efficient distributed-memory parallelization of an accurate single-node algorithm for overlapping and aligning long reads. We achieve scalability of this irregular algorithm by addressing the competing issues of increasing parallelism, minimizing communication, constraining the memory footprint, and ensuring good load balance. The resulting application, diBELLA, is the first distributed memory overlapper and aligner specifically designed for long reads and parallel scalability. We describe and present analyses for high level design trade-offs and conduct an extensive empirical analysis that compares performance characteristics across state-of-the-art HPC systems as well as a commercial cloud architectures, highlighting the advantages of state-of-the-art network technologies., Comment: This is the authors' preprint of the article that appears in the proceedings of ICPP 2019, the 48th International Conference on Parallel Processing

Genomic data sets are growing dramatically as the cost of sequencing continues to decline and small sequencing devices become available. Enormous community databases store and share this data with the research community, but some of these genomic data analysis problems require large scale computational platforms to meet both the memory and computational requirements. These applications differ from scientific simulations that dominate the workload on high end parallel systems today and place different requirements on programming support, software libraries, and parallel architectural design. For example, they involve irregular communication patterns such as asynchronous updates to shared data structures. We consider several problems in high performance genomics analysis, including alignment, profiling, clustering, and assembly for both single genomes and metagenomes. We identify some of the common computational patterns or motifs that help inform parallelization strategies and compare our motifs to some of the established lists, arguing that at least two key patterns, sorting and hashing, are missing.

We present the design and optimization of a linear solver on General Purpose GPUs for the efficient and high-throughput evaluation of the marginalized graph kernel between pairs of labeled graphs. The solver implements a preconditioned conjugate gradient (PCG) method to compute the solution to a generalized Laplacian equation associated with the tensor product of two graphs. To cope with the gap between the instruction throughput and the memory bandwidth of current generation GPUs, our solver forms the tensor product linear system on-the-fly without storing it in memory when performing matrix-vector dot product operations in PCG. Such on-the-fly computation is accomplished by using threads in a warp to cooperatively stream the adjacency and edge label matrices of individual graphs by small square matrix blocks called tiles, which are then staged in registers and the shared memory for later reuse. Warps across a thread block can further share tiles via the shared memory to increase data reuse. We exploit the sparsity of the graphs hierarchically by storing only non-empty tiles using a coordinate format and nonzero elements within each tile using bitmaps. Besides, we propose a new partition-based reordering algorithm for aggregating nonzero elements of the graphs into fewer but denser tiles to improve the efficiency of the sparse format. We carry out extensive theoretical analyses on the graph tensor product primitives for tiles of various density and evaluate their performance on synthetic and real-world datasets. Our solver delivers three to four orders of magnitude speedup over existing CPU-based solvers such as GraKeL and GraphKernels. The capability of the solver enables kernel-based learning tasks at unprecedented scales.

Distributed data structures are key to implementing scalable applications for scientific simulations and data analysis. In this paper we look at two implementation styles for distributed data structures: remote direct memory access (RDMA) and remote procedure call (RPC). We focus on operations that require individual accesses to remote portions of a distributed data structure, e.g., accessing a hash table bucket or distributed queue, rather than global operations in which all processors collectively exchange information. We look at the trade-offs between the two styles through microbenchmarks and a performance model that approximates the cost of each. The RDMA operations have direct hardware support in the network and therefore lower latency and overhead, while the RPC operations are more expressive but higher cost and can suffer from lack of attentiveness from the remote side. We also run experiments to compare the real-world performance of RDMA- and RPC-based data structure operations with the predicted performance to evaluate the accuracy of our model, and show that while the model does not always precisely predict running time, it allows us to choose the best implementation in the examples shown. We believe this analysis will assist developers in designing data structures that will perform well on current network architectures, as well as network architects in providing better support for this class of distributed data structures.

High-performance implementations of graph algorithms are challenging to implement on new parallel hardware such as GPUs because of three challenges: (1) the difficulty of coming up with graph building blocks, (2) load imbalance on parallel hardware, and (3) graph problems having low arithmetic intensity. To address some of these challenges, GraphBLAS is an innovative, on-going effort by the graph analytics community to propose building blocks based on sparse linear algebra, which will allow graph algorithms to be expressed in a performant, succinct, composable and portable manner. In this paper, we examine the performance challenges of a linear-algebra-based approach to building graph frameworks and describe new design principles for overcoming these bottlenecks. Among the new design principles is exploiting input sparsity, which allows users to write graph algorithms without specifying push and pull direction. Exploiting output sparsity allows users to tell the backend which values of the output in a single vectorized computation they do not want computed. Load-balancing is an important feature for balancing work amongst parallel workers. We describe the important load-balancing features for handling graphs with different characteristics. The design principles described in this paper have been implemented in "GraphBLAST", the first high-performance linear algebra-based graph framework on NVIDIA GPUs that is open-source. The results show that on a single GPU, GraphBLAST has on average at least an order of magnitude speedup over previous GraphBLAS implementations SuiteSparse and GBTL, comparable performance to the fastest GPU hardwired primitives and shared-memory graph frameworks Ligra and Gunrock, and better performance than any other GPU graph framework, while offering a simpler and more concise programming model., Comment: 50 pages, 14 figures, 14 tables, to appear in ACM Transactions on Mathematical Software

One-sided communication is a useful paradigm for irregular parallel applications, but most one-sided programming environments, including MPI's one-sided interface and PGAS programming languages, lack application level libraries to support these applications. We present the Berkeley Container Library, a set of generic, cross-platform, high-performance data structures for irregular applications, including queues, hash tables, Bloom filters and more. BCL is written in C++ using an internal DSL called the BCL Core that provides one-sided communication primitives such as remote get and remote put operations. The BCL Core has backends for MPI, OpenSHMEM, GASNet-EX, and UPC++, allowing BCL data structures to be used natively in programs written using any of these programming environments. Along with our internal DSL, we present the BCL ObjectContainer abstraction, which allows BCL data structures to transparently serialize complex data types while maintaining efficiency for primitive types. We also introduce the set of BCL data structures and evaluate their performance across a number of high-performance computing systems, demonstrating that BCL programs are competitive with hand-optimized code, even while hiding many of the underlying details of message aggregation, serialization, and synchronization.

Metagenome assembly is the process of transforming a set of short, overlapping, and potentially erroneous DNA segments from environmental samples into the accurate representation of the underlying microbiomes's genomes. State-of-the-art tools require big shared memory machines and cannot handle contemporary metagenome datasets that exceed Terabytes in size. In this paper, we introduce the MetaHipMer pipeline, a high-quality and high-performance metagenome assembler that employs an iterative de Bruijn graph approach. MetaHipMer leverages a specialized scaffolding algorithm that produces long scaffolds and accommodates the idiosyncrasies of metagenomes. MetaHipMer is end-to-end parallelized using the Unified Parallel C language and therefore can run seamlessly on shared and distributed-memory systems. Experimental results show that MetaHipMer matches or outperforms the state-of-the-art tools in terms of accuracy. Moreover, MetaHipMer scales efficiently to large concurrencies and is able to assemble previously intractable grand challenge metagenomes. We demonstrate the unprecedented capability of MetaHipMer by computing the first full assembly of the Twitchell Wetlands dataset, consisting of 7.5 billion reads - size 2.6 TBytes., Comment: Accepted to SC18