The carbon and water footprint of large-scale computing systems poses serious environmental sustainability risks. In this study, we discover that, unfortunately, carbon and water sustainability are at odds with each other - and, optimizing one alone hurts the other. Toward that goal, we introduce, WaterWise, a novel job scheduler for parallel workloads that intelligently co-optimizes carbon and water footprint to improve the sustainability of geographically distributed data centers.

High-performance computing (HPC) systems are becoming increasingly water-intensive due to their reliance on water-based cooling and the energy used in power generation. However, the water footprint of HPC remains relatively underexplored—especially in contrast to the growing focus on carbon emissions. In this paper, we present ThirstyFLOPS - a comprehensive water footprint analysis framework for HPC systems. Our approach incorporates region-specific metrics, including Water Usage Effectiveness, Power Usage Effectiveness, and Energy Water Factor, to quantify water consumption using real-world data. Using four representative HPC systems – Marconi, Fugaku, Polaris, and Frontier – as examples, we provide implications for HPC system planning and management. We explore the impact of regional water scarcity and nuclear-based energy strategies on HPC sustainability. Our findings aim to advance the development of water-aware, environmentally responsible computing infrastructures.

Due to the unique aspects of serverless computing like keep-alive and co-location of functions, it is challenging to account for its carbon footprint. This is the first work to introduce the need for systematic methodologies for carbon accounting in the serverless environment, propose new methodologies and in-depth analysis, and highlight how the carbon footprint estimation can vary based on the chosen methodology. It discusses how serverless-specific scheduling choices can impact the tradeoffs between performance and carbon footprint, with an aim toward standardizing methodological choices and identifying opportunities for future improvements.

Graph attention models (A-GNNs), a type of Graph Neural Networks (GNNs), have been shown to be more powerful than simpler convolutional GNNs (C-GNNs). However, A-GNNs are more complex to program and difficult to scale. To address this, we develop a novel mathematical formulation, based on tensors that group all the feature vectors, targeting both training and inference of A-GNNs. The formulation enables straightforward adoption of communication-minimizing routines, it fosters optimizations such as vectorization, and it enables seamless integration with established linear algebra DSLs or libraries such as GraphBLAS. Our implementation uses a data redistribution scheme explicitly developed for sparse-dense tensor operations used heavily in GNNs, and fusing optimizations that further minimize memory usage and communication cost. We ensure theoretical asymptotic reductions in communicated data compared to the established message-passing GNN paradigm. Finally, we provide excellent scalability and speedups of even 4--5x over modern libraries such as Deep Graph Library.

Link prediction is one of the central problems in graph mining. However, recent studies highlight the importance of higher-order network analysis, where complex structures called motifs are the first-class citizens. We first show that existing link prediction schemes fail to effectively predict motifs. To alleviate this, we establish a general motif prediction problem and we propose several heuristics that assess the chances for a specified motif to appear. To make the scores realistic, our heuristics consider - among others - correlations between links, i.e., the potential impact of some arriving links on the appearance of other links in a given motif. Finally, for highest accuracy, we develop a graph neural network (GNN) architecture for motif prediction. Our architecture offers vertex features and sampling schemes that capture the rich structural properties of motifs. While our heuristics are fast and do not need any training, GNNs ensure highest accuracy of predicting motifs, both for dense (e.g., k-cliques) and for sparse ones (e.g., k-stars). We consistently outperform the best available competitor by more than 10% on average and up to 32% in area under the curve. Importantly, the advantages of our approach over schemes based on uncorrelated link prediction increase with the increasing motif size and complexity. We also successfully apply our architecture for predicting more arbitrary clusters and communities, illustrating its potential for graph mining beyond motif analysis.

Important graph mining problems such as Clustering are computationally demanding. To significantly accelerate these problems, we propose ProbGraph: a graph representation that enables simple and fast approximate parallel graph mining with strong theoretical guarantees on work, depth, and result accuracy. The key idea is to represent sets of vertices using probabilistic set representations such as Bloom filters. These representations are much faster to process than the original vertex sets thanks to vectorizability and small size. We use these representations as building blocks in important parallel graph mining algorithms such as Clique Counting or Clustering. When enhanced with ProbGraph, these algorithms significantly outperform tuned parallel exact baselines (up to nearly 50 x on 32 cores) while ensuring accuracy of more than 90% for many input graph datasets. Our novel bounds and algorithms based on probabilistic set representations with desirable statistical properties are of separate interest for the data analytics community. Proofs of theorems & more results: http://arxiv.org/abs/2208.11469

Simple graph algorithms such as PageRank have been the target of numerous hardware accelerators. Yet, there also exist much more complex graph mining algorithms for problems such as clustering or maximal clique listing. These algorithms are memory-bound and thus could be accelerated by hardware techniques such as Processing-in-Memory (PIM). However, they also come with non-straightforward parallelism and complicated memory access patterns. In this work, we address this problem with a simple yet surprisingly powerful observation: operations on sets of vertices, such as intersection or union, form a large part of many complex graph mining algorithms, and can offer rich and simple parallelism at multiple levels. This observation drives our cross-layer design, in which we (1) expose set operations using a novel programming paradigm, (2) express and execute these operations efficiently with carefully designed set-centric ISA extensions called SISA, and (3) use PIM to accelerate SISA instructions. The key design idea is to alleviate the bandwidth needs of SISA instructions by mapping set operations to two types of PIM: in-DRAM bulk bitwise computing for bitvectors representing high-degree vertices, and near-memory logic layers for integer arrays representing low-degree vertices. Set-centric SISA-enhanced algorithms are efficient and outperform hand-tuned baselines, offering more than 10 × speedup over the established Bron-Kerbosch algorithm for listing maximal cliques. We deliver more than 10 SISA set-centric algorithm formulations, illustrating SISA’s wide applicability.

The Jaccard similarity index is an important measure of the overlap of two sets, widely used in machine learning, computational genomics, information retrieval, and many other areas. We design and implement SimilarityAtScale, the first communication-efficient distributed algorithm for computing the Jaccard similarity among pairs of large datasets. Our algorithm provides an efficient encoding of this problem into a multiplication of sparse matrices. Both the encoding and sparse matrix product are performed in a way that minimizes data movement in terms of communication and synchronization costs. We apply our algorithm to obtain similarity among all pairs of a set of large samples of genomes. This task is a key part of modern metagenomics analysis and an evergrowing need due to the increasing availability of high-throughput DNA sequencing data. The resulting scheme is the first to enable accurate Jaccard distance derivations for massive datasets, using large-scale distributed-memory systems. We package our routines in a tool, called GenomeAtScale, that combines the proposed algorithm with tools for processing input sequences. Our evaluation on real data illustrates that one can use GenomeAtScale to effectively employ tens of thousands of processors to reach new frontiers in large-scale genomic and metagenomic analysis. While GenomeAtScale can be used to foster DNA research, the more general underlying SimilarityAtScale algorithm may be used for high-performance distributed similarity computations in other data analytics application domains.