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Automating the theory-experiment cycle requires effective distributed workflows that utilize a computing continuum spanning lab instruments, edge sensors, computing resources at multiple facilities, data sets distributed across multiple information sources, and potentially cloud. Unfortunately, the obvious methods for constructing continuum platforms, orchestrating workflow tasks, and curating datasets over time fail to achieve scientific requirements for performance, energy, security, and reliability. Furthermore, achieving the best use of continuum resources depends upon the efficient composition and execution of workflow tasks, i.e., combinations of numerical solvers, data analytics, and machine learning. Pacific Northwest National Laboratory's LDRD "Cloud, High-Performance Computing (HPC), and Edge for Science and Security" (CHESS) has developed a set of interrelated capabilities for enabling distributed scientific workflows and curating datasets. This report describes the results and successes of CHESS from the perspective of open science.

Full-state quantum circuit simulation requires exponentially increased memory size to store the state vector as the number of qubits scales, presenting significant limitations in classical computing systems. Our paper introduces BMQSim, a novel state vector quantum simulation framework that employs lossy compression to address the memory constraints on graphics processing unit (GPU) machines. BMQSim effectively tackles four major challenges for state-vector simulation with compression: frequent compression/decompression, high memory movement overhead, lack of dedicated error control, and unpredictable memory space requirements. Our work proposes an innovative strategy of circuit partitioning to significantly reduce the frequency of compression occurrences. We introduce a pipeline that seamlessly integrates compression with data movement while concealing its overhead. Additionally, BMQSim incorporates the first GPU-based lossy compression technique with point-wise error control. Furthermore, BMQSim features a two-level memory management system, ensuring efficient and stable execution. Our evaluations demonstrate that BMQSim can simulate the same circuit with over 10 times less memory usage on average, achieving fidelity over 0.99 and maintaining comparable simulation time to other state-of-the-art simulators.

Large Language Models (LLMs) have demonstrated remarkable performance in various natural language processing tasks. However, the training of these models is computationally intensive and susceptible to faults, particularly in the attention mechanism, which is a critical component of transformer-based LLMs. In this paper, we investigate the impact of faults on LLM training, focusing on INF, NaN, and near-INF values in the computation results with systematic fault injection experiments. We observe the propagation patterns of these errors, which can trigger non-trainable states in the model and disrupt training, forcing the procedure to load from checkpoints. To mitigate the impact of these faults, we propose ATTNChecker, the first Algorithm-Based Fault Tolerance (ABFT) technique tailored for the attention mechanism in LLMs. ATTNChecker is designed based on fault propagation patterns of LLM and incorporates performance optimization to adapt to both system reliability and model vulnerability while providing lightweight protection for fast LLM training. Evaluations on four LLMs show that ATTNChecker on average incurs on average 7% overhead on training while detecting and correcting all extreme errors. Compared with the state-of-the-art checkpoint/restore approach, ATTNChecker reduces recovery overhead by up to 49x.

The Quantum Approximate Optimization Algorithm (QAOA) addresses combinatorial optimization challenges by converting inputs to graphs. However, the optimal parameter searching process of QAOA is greatly affected by noise. Larger problems yield bigger graphs, requiring more qubits and making their outcomes highly noise-sensitive. This paper introduces Red-QAOA, leveraging energy landscape concentration via a simulated annealing-based graph reduction. Red-QAOA creates a smaller (distilled) graph with nearly identical parameters to the original graph. The distilled graph produces a smaller quantum circuit and thus reduces noise impact. At the end of the optimization, Red-QAOA employs the parameters from the distilled graph on the original graph and continues the parameter search on the original graph. Red-QAOA outperforms state-of-the-art Graph Neural Network (GNN)-based pooling techniques on 3200 real-world problems. Red-QAOA reduced node and edge counts by 28% and 37%, respectively, with a mean square error of only 2%.

Although there have been remarkable advances in quantum computing (QC), it remains crucial to simulate quantum programs using classical large-scale parallel computing systems to validate quantum algorithms, comprehend the impact of noise, and develop resilient quantum applications. This is particularly important for bridging the gap between near-term noisy-intermediate-scale-quantum (NISQ) computing and future fault-tolerant quantum computing (FTQC). Nevertheless, current simulation methods either lack the capability to simulate noise, or simulate with excessive computational costs, or do not scale out effectively. In this paper, we propose TANQ-Sim, a full-scale density matrix based simulator designed to simulate practical deep circuits with both coherent and non-coherent noise. To address the significant computational cost associated with such simulations, we propose a new density-matrix simulation approach that enables TANQ-Sim to leverage the latest double-precision tensorcores (DPTCs) in NVIDIA Ampere and Hopper GPUs. To the best of our knowledge, this is the first application of double-precision tensorcores for non-AI/ML workloads. To optimize performance, we also propose specific gate fusion techniques for density matrix simulation. For scaling, we rely on the advanced GPU-side communication library NVSHMEM and propose effective optimization methods for enhancing communication efficiency. Evaluations on the NERSC Perlmutter supercomputer demonstrate the functionality, performance, and scalability of the simulator. We also present three case studies to showcase the practical usage of TANQ-Sim, including teleportation, entanglement distillation, and Ising simulation. TANQ-Sim will be released on GitHub., Comment: 14 pages, 12 figures, 4 tables

NVIDIA Tensor Cores and AMD Matrix Cores (together called Matrix Accelerators) are of growing interest in high-performance computing and machine learning owing to their high performance. Unfortunately, their numerical behaviors are not publicly documented, including the number of extra precision bits maintained, the accumulation order of addition, and predictable subnormal number handling during computations. This makes it impossible to reliably port codes across these differing accelerators. This paper contributes a collection of {\em Feature Targeted Tests for Numerical Properties} that that help determine these features across five floating-point formats, four rounding modes and additional that highlight the rounding behaviors and preservation of extra precision bits. To show the practical relevance of FTTN, we design a simple matrix-multiplication test designed with insights gathered from our feature-tests. We executed this very simple test on five platforms, producing different answers: V100, A100, and MI250X produced 0, MI100 produced 255.875, and Hopper H100 produced 191.875. Our matrix multiplication tests employ patterns found in iterative refinement-based algorithms, highlighting the need to check for significant result variability when porting code across GPUs.

Emerging deep learning workloads urgently need fast general matrix multiplication (GEMM). To meet such demand, one of the critical features of machine-learning-specific accelerators such as NVIDIA Tensor Cores, AMD Matrix Cores, and Google TPUs is the support of mixed-precision enabled GEMM. For DNN models, lower-precision FP data formats and computation offer acceptable correctness but significant performance, area, and memory footprint improvement. While promising, the mixed-precision computation on error resilience remains unexplored. To this end, we develop a fault injection framework that systematically injects fault into the mixed-precision computation results. We investigate how the faults affect the accuracy of machine learning applications. Based on the error resilience characteristics, we offer lightweight error detection and correction solutions that significantly improve the overall model accuracy if the models experience hardware faults. The solutions can be efficiently integrated into the accelerator's pipelines.

In this extended abstract, we have introduced a highly memory-efficient state vector simulation of quantum circuits premised on data compression, harnessing the capabilities of both CPUs and GPUs. We have elucidated the inherent challenges in architecting this system, while concurrently proposing our tailored solutions. Moreover, we have delineated our preliminary implementation and deliberated upon the potential for integration with other GPU-oriented simulators. In forthcoming research, we aim to present a more comprehensive set of results, bolstering the assertion of the efficacy and performance of our approach.

This paper presents a comprehensive investigation into encrypted computations using the CKKS (Cheon-Kim-Kim-Song) scheme, with a focus on multi-dimensional vector operations and real-world applications. Through two meticulously designed experiments, the study explores the potential of the CKKS scheme in Super Computing and its implications for data privacy and computational efficiency. The first experiment reveals the promising applicability of CKKS to matrix multiplication, indicating marginal differences in Euclidean distance and near-to-zero mean square error across various matrix sizes. The second experiment, applied to a wildfire dataset, illustrates the feasibility of using encrypted machine learning models without significant loss in accuracy. The insights gleaned from the research set a robust foundation for future innovations, including the potential for GPU acceleration in CKKS computations within TenSEAL. Challenges such as noise budget computation, accuracy loss in multiplication, and the distinct characteristics of arithmetic operations in the context of CKKS are also discussed. The paper serves as a vital step towards understanding the complexities and potentials of encrypted computations, with broad implications for secure data processing and privacy preservation in various scientific domains.

As supercomputers advance towards exascale capabilities, computational intensity increases significantly, and the volume of data requiring storage and transmission experiences exponential growth. Adaptive Mesh Refinement (AMR) has emerged as an effective solution to address these two challenges. Concurrently, error-bounded lossy compression is recognized as one of the most efficient approaches to tackle the latter issue. Despite their respective advantages, few attempts have been made to investigate how AMR and error-bounded lossy compression can function together. To this end, this study presents a novel in-situ lossy compression framework that employs the HDF5 filter to improve both I/O costs and boost compression quality for AMR applications. We implement our solution into the AMReX framework and evaluate on two real-world AMR applications, Nyx and WarpX, on the Summit supercomputer. Experiments with 4096 CPU cores demonstrate that AMRIC improves the compression ratio by up to 81X and the I/O performance by up to 39X over AMReX's original compression solution., Comment: 12 pages, 18 figures, 3 tables, accepted by ACM/IEEE SC '23

With the explosive growth of web videos and emerging large-scale vision-language pre-training models, e.g., CLIP, retrieving videos of interest with text instructions has attracted increasing attention. A common practice is to transfer text-video pairs to the same embedding space and craft cross-modal interactions with certain entities in specific granularities for semantic correspondence. Unfortunately, the intrinsic uncertainties of optimal entity combinations in appropriate granularities for cross-modal queries are understudied, which is especially critical for modalities with hierarchical semantics, e.g., video, text, etc. In this paper, we propose an Uncertainty-Adaptive Text-Video Retrieval approach, termed UATVR, which models each look-up as a distribution matching procedure. Concretely, we add additional learnable tokens in the encoders to adaptively aggregate multi-grained semantics for flexible high-level reasoning. In the refined embedding space, we represent text-video pairs as probabilistic distributions where prototypes are sampled for matching evaluation. Comprehensive experiments on four benchmarks justify the superiority of our UATVR, which achieves new state-of-the-art results on MSR-VTT (50.8%), VATEX (64.5%), MSVD (49.7%), and DiDeMo (45.8%). The code is available at https://github.com/bofang98/UATVR., Comment: To appear at ICCV2023

Most existing text-video retrieval methods focus on cross-modal matching between the visual content of videos and textual query sentences. However, in real-world scenarios, online videos are often accompanied by relevant text information such as titles, tags, and even subtitles, which can be utilized to match textual queries. This insight has motivated us to propose a novel approach to text-video retrieval, where we directly generate associated captions from videos using zero-shot video captioning with knowledge from web-scale pre-trained models (e.g., CLIP and GPT-2). Given the generated captions, a natural question arises: what benefits do they bring to text-video retrieval? To answer this, we introduce Cap4Video, a new framework that leverages captions in three ways: i) Input data: video-caption pairs can augment the training data. ii) Intermediate feature interaction: we perform cross-modal feature interaction between the video and caption to produce enhanced video representations. iii) Output score: the Query-Caption matching branch can complement the original Query-Video matching branch for text-video retrieval. We conduct comprehensive ablation studies to demonstrate the effectiveness of our approach. Without any post-processing, Cap4Video achieves state-of-the-art performance on four standard text-video retrieval benchmarks: MSR-VTT (51.4%), VATEX (66.6%), MSVD (51.8%), and DiDeMo (52.0%). The code is available at https://github.com/whwu95/Cap4Video ., Comment: Accepted by CVPR 2023. Selected as a Highlight (Top 2.5% of ALL submissions)

Early but promising results in quantum computing have been enabled by the concurrent development of quantum algorithms, devices, and materials. Classical simulation of quantum programs has enabled the design and analysis of algorithms and implementation strategies targeting current and anticipated quantum device architectures. In this paper, we present a graph-based approach to achieve efficient quantum circuit simulation. Our approach involves partitioning the graph representation of a given quantum circuit into acyclic sub-graphs/circuits that exhibit better data locality. Simulation of each sub-circuit is organized hierarchically, with the iterative construction and simulation of smaller state vectors, improving overall performance. Also, this partitioning reduces the number of passes through data, improving the total computation time. We present three partitioning strategies and observe that acyclic graph partitioning typically results in the best time-to-solution. In contrast, other strategies reduce the partitioning time at the expense of potentially increased simulation times. Experimental evaluation demonstrates the effectiveness of our approach.

In view of the fact that most invisibility devices focus on linear polarization cloaking and that the characteristics of mid infrared cloaking are rarely studied, we propose a cross circularly polarized invisibility carpet cloaking device in the mid infrared band. Based on the Pancharatnam Berry phase principle, the unit cells with the cross circular polarization gradient phase were carefully designed and constructed into a metasurface. In order to achieve tunable cross circular polarization carpet cloaks, a phase change material is introduced into the design of the unit structure. When the phase change material is in amorphous and crystalline states, the proposed metasurface unit cells can achieve high efficiency cross polarization conversion and reflection intensity can be tuned. According to the phase compensation principle of carpet cloaking, we construct a metasurface cloaking device with a phase gradient using the designed unit structure. From the near and far field distributions, the cross circular polarization cloaking property is confirmed in the broadband wavelength range. The proposed cloaking device can effectively resist detection of cross-circular polarization.

The SU (1,1)-type atom-light hybrid interferometer (SALHI) is a kind of interferometer that is sensitive to both the optical phase and atomic phase. However, the loss has been an unavoidable problem in practical applications and greatly limits the use of interferometers. Visibility is an important parameter to evaluate the sensing performance of interferometers. Here, we experimentally demonstrate the mitigating effect of the loss on visibility of the SALHI via asymmetric gain optimization, where the maximum threshold of loss to visibility close to $100\%$ is increased. Furthermore, we theoretically find that the optimal condition for the largest visibility is the same as that for the enhancement of signal-to-noise ratio (SNR) to the best value in the presence of losses using the intensity detection, indicating that the visibility can act as an experimental operational criterion for SNR improvement in practical applications. Improvement of the interference visibility means achievement of SNR enhancement. Our results provide a significant foundation for practical application of the SALHI in radar and ranging measurements., Comment: 4 figures