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The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally…
Training multi-billion to trillion-parameter language models efficiently on GPU clusters requires leveraging multiple parallelism strategies. We present Galvatron, a novel open-source framework (dubbed 'Optimus-Megatron' in the…
We introduce GPflux, a Python library for Bayesian deep learning with a strong emphasis on deep Gaussian processes (DGPs). Implementing DGPs is a challenging endeavour due to the various mathematical subtleties that arise when dealing with…
Performance tools for emerging heterogeneous exascale platforms must address two principal challenges when analyzing execution measurements. First, measurement of large-scale executions may record mountains of performance data. Second,…
To address the challenge of performance analysis on the US DOE's forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications.…
There is an increased interest in building data analytics frameworks with advanced algebraic capabilities both in industry and academia. Many of these frameworks, e.g., TensorFlow and BIDMach, implement their compute-intensive primitives in…
Deep learning researchers and practitioners usually leverage GPUs to help train their deep neural networks (DNNs) faster. However, choosing which GPU to use is challenging both because (i) there are many options, and (ii) users grapple with…
Parallel algorithms relying on synchronous parallelization libraries often experience adverse performance due to global synchronization barriers. Asynchronous many-task runtimes offer task futurization capabilities that minimize or remove…
The library PRAND for pseudorandom number generation for modern CPUs and GPUs is presented. It contains both single-threaded and multi-threaded realizations of a number of modern and most reliable generators recently proposed and studied in…
Large language models have high compute, latency, and memory requirements. While specialized accelerators such as GPUs and TPUs typically run these workloads, CPUs are more widely available and consume less energy. Accelerating LLMs with…
Local search is a successful approach for solving combinatorial optimization and constraint satisfaction problems. With the progressing move toward multi and many-core systems, GPUs and the quest for Exascale systems, parallelism has become…
Using GPUs as general-purpose processors has revolutionized parallel computing by offering, for a large and growing set of algorithms, massive data-parallelization on desktop machines. An obstacle to widespread adoption, however, is the…
In recent years, large-scale models have demonstrated state-of-the-art performance across various domains. However, training such models requires various techniques to address the problem of limited computing power and memory on devices…
General Purpose Graphics Processing Unit (GPGPU) computing plays a transformative role in deep learning and machine learning by leveraging the computational advantages of parallel processing. Through the power of Compute Unified Device…
Software projects under version control grow with each commit, accumulating up to hundreds of thousands of commits per repository. Especially for such large projects, the traversal of a repository and data extraction for static source code…
We present an open-source tensor network Python library for quantum many-body simulations. At its core is an abelian-symmetric tensor, implemented as a sparse block structure managed by logical layer on top of dense multi-dimensional array…
Applications are increasingly written as dynamic workflows underpinned by an execution framework that manages asynchronous computations across distributed hardware. However, execution frameworks typically offer one-size-fits-all solutions…
High-level scripting languages are in many ways polar opposites to GPUs. GPUs are highly parallel, subject to hardware subtleties, and designed for maximum throughput, and they offer a tremendous advance in the performance achievable for a…
Currently, multi/many-core CPUs are considered standard in most types of computers including, mobile phones, PCs or supercomputers. However, the parallelization of applications as well as refactoring/design of applications for efficient…
We scrutinize how to accelerate the bottleneck operations of Pythonic coupled cluster implementations performed on a \texttt{NVIDIA} Tesla V100S PCIe 32GB (rev 1a) Graphics Processing Unit (GPU). The \texttt{NVIDIA} Compute Unified Device…