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At least 307 records · Page 17

Software Systems for High-performance Quantum Computing

Quantum computing promises new opportunities for solving hard computational problems, but harnessing this novelty requires breakthrough concepts in the design, operation, and application of computing systems. We define some of the challenges facing the development of quantum computing systems as well as software-based approaches that can be used to overcome these challenges. Following a brief overview of the state of the art, we present models for the quantum programming and execution models, the development of architectures for hybrid high-performance computing systems, and the realization of software stacks for quantum networking. This leads to a discussion of the role that conventional computing plays in the quantum paradigm and how some of the current challenges for exascale computing overlap with those facing quantum computing.

high-performance computing↗

Rapid Calculation of Max-Min Fair Rates for Multi-Commodity Flows in Fat-Tree Networks

Max-min fairness is often used in the performance modeling of interconnection networks. Existing methods to compute max-min fair rates for multi-commodity flows have high complexity and are computationally infeasible for large networks. In this paper, we show that by considering topological features, this problem can be solved efficiently for the fat-tree topology that is widely used in data centers and high performance compute clusters. Several efficient new algorithms are developed for this problem, including a parallel algorithm that can take advantage of multi-core and shared-memory architectures. Using these algorithms, we demonstrate that it is possible to find the max-min fair rate allocation for multi-commodity flows in fat-tree networks that support tens of thousands of nodes. We evaluate the run-time performance of the proposed algorithms and show improvement in orders of magnitude over the previously best known method. Finally, we further demonstrate a new application of max-min fair rate allocation that is only computationally feasible using our new algorithms.

97 MATHEMATICS AND COMPUTING↗

Importance of corners in fracture of highly crosslinked polymeric adhesives

In this study, very large molecular dynamics simulations with open ends between two solid adherends have been performed treating tensile deformation of coarse-grained, highly crosslinked polymer networks modeling epoxy systems. The open boundary and the presence of corners dramatically alter the fracture behavior. In contrast to systems with periodic boundaries, the failure strain decreases with increasing system size until a critical size is reached. This decrease greatly reduces the difference in the crack initiation strains between simulation and experiment. In the open geometry, the sides of the polymer network contract inward forming wedge shaped corners. The stress and strain are concentrated in the corners where the shear component is present and large. The nonuniformity of the strain results in accumulation of bond breaking in the corners and crack initiation there. Lastly, t the corner strain is system size dependent, which results in a system size dependence of the failure strain.

36 MATERIALS SCIENCE↗

Uncertainty bounds for multivariate machine learning predictions on high-strain brittle fracture

Simulation of the crack network evolution on high strain rate impact experiments performed in brittle materials is very compute-intensive. The cost increases even more if multiple simulations are needed to account for the randomness in crack length, location, and orientation, which is inherently found in real-world materials. Constructing a machine learning emulator can make the process faster by orders of magnitude. There has been little work, however, on assessing the error associated with their predictions. Estimating these errors is imperative for meaningful overall uncertainty quantification. In this work, we extend the heteroscedastic uncertainty estimates to bound a multiple output machine learning emulator. Overall, we find that the response prediction is accurate within its predicted errors, but with a somewhat conservative estimate of uncertainty.

36 MATERIALS SCIENCE↗

Let’s get our hands dirty: a comprehensive evaluation of DAQDB, key-value store for petascale hot storage

Data acquisition systems are a key component for successful data taking in any experiment. The DAQ is a complex distributed computing system and coordinates all operations, from the data selection stage of interesting events to storage elements. For the High Luminosity upgrade of the Large Hadron Collider, the experiments at CERN need to meet challenging requirements to record data with a much higher occupancy in the detectors. The DAQ system will receive and deliver data with a significantly increased trigger rate, one million events per second, and capacity, terabytes of data per second. An effective way to meet these requirements is to decouple real-time data acquisition from event selection. Data fragments can be temporarily stored in a large distributed key-value store. Fragments belonging to the same event can be then queried on demand, by the data selection processes. Implementing such a model relies on a proper combination of emerging technologies, such as persistent memory, NVMe SSDs, scalable networking, and data structures, as well as high performance, scalable software. In this paper, we present DAQDB (Data Acquisition Database) — an open source implementation of this design that was presented earlier, with an extensive evaluation of this approach, from the single node to the distributed performance. Furthermore, we complement our study with a description of the challenges faced and the lessons learned while integrating DAQDB with the existing software framework of the ATLAS experiment.

Abed Abud, Adam↗

2015 HPC Annual Report

Center 9300 is very proud to provide a wide range of computing and networking resources ranging from desktop support to high performance computing that enable Sandia’s national security mission needs. Our goal is to provide these services in the most efficient, secure, user friendly, and agile means necessary. High performance computing is one example of how we are delivering on this goal. Thanks to investments from NNSA’s Advanced Simulation and Computing program, coupled with Sandia’s Institutional Computing program, a wide variety of computing resources are available and used to support national security needs. This year we are expanding our high performance computing infrastructure with the procurement of institutional resources for information computing or analytics. Big data analytics has been the buzzword in the computing industry for over a decade now and industries in finance, food and drug, business, and security organizations have been leading the charge. Much like how scientific computing has changed the way science and engineering are performed, data analytics is changing just about every aspect of our lives and more especially our ability to contribute to the national security mission of Sandia. This third edition of our HPC Annual Report continues our commitment to communicate the details and impact of Sandia’s large-scale computing resources that support missions work across Sandia. The Laboratories’ and NNSA’s strategic investments in high performance computing demonstrate our commitment to keeping mission-related research on the cutting edge of science, at pace with technology advances, and at a scale that meets the toughest demands of the nation we so proudly serve.

97 MATHEMATICS AND COMPUTING↗

BigData Express: Toward Predictable, Schedulable, and High-Performance Data Transfer [Slides]

Big data has emerged as a driving force for scientific discoveries. Large scientific instruments (e.g., colliders, and telescopes) generate exponentially increasing volumes of data. To enable scientific discovery, science data must be collected, indexed, archived, shared, and analyzed, typically in a widely distributed and highly collaborative manner. Data transfer is now an essential function for science discoveries, particularly within big data environments. To support data transfer for big data science, there is a need for predictable, high performance, scalable, end-to-end, programmable networks that enable science applications to use network resources most efficiently. Software-Defined Networking (SDN) is a novel network architecture and technological approach that separates the network control and data planes.

97 MATHEMATICS AND COMPUTING↗

Program Fuzzing on High Performance Computing Resources

American Fuzzy Lop (AFL) is an evolutionary fuzzer that is strategically implemented as a tool for discovering bugs in software during vulnerability research. This work seeks to understand how to best implement AFL on the High-Performance Computing resources available on the unclassified network at Sandia National Laboratories. We investigate various methods of executing AFL, requesting varying numbers of tasks on single compute nodes with 36 physical cores and 72 total threads. A Python script called Blue Claw is presented as an automated testbed generator tool to assist in the tedious process of creating and executing experiments of any scale and duration.

97 MATHEMATICS AND COMPUTING↗

Integrated Research Infrastructure Architecture Blueprint Activity (Final Report 2023)

The complexity of scientific pursuits is increasing rapidly with aspects that require dynamic integration of experiment, observation, theory, modeling, simulation, visualization, machine learning (ML), artificial intelligence (AI), and analysis. Research projects across the Department of Energy (DOE) are increasingly data and compute intensive. Innovative research teams are accelerating the pace of discovery by using high-performance computational and data tools in their research workflows and leveraging multiple research infrastructures. Additionally, several recent high-level U.S. government reports underscore the necessity of a new advanced computing ecosystem for international competitiveness and national security. International competitors are moving forward with major research infrastructure integration efforts that seek to capture a competitive advantage in the global innovation race. Owing to its unparalleled constellation of world-class experimental and observational facilities and high-performance and extreme-scale computational, data, and networking infrastructure, DOE is positioned to be a global leader in this new era of integrated science. However, this new integration paradigm will demand continuing evolution to ensure the U.S. remains a global leader in research and innovation. The DOE Office of Science (SC) has seized on the strategic importance of integration and has adopted a vision for Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation. To respond to the evolving computational requirements of research and the competitive international innovation landscape, experimental facilities could be connected with high performance computing resources for near real-time analysis, and resources should be provided for merging enormous and diverse data for AI/ML techniques and analysis.

97 MATHEMATICS AND COMPUTING↗

Using convolutional neural networks to detect edge localized modes in DIII-D from Doppler backscattering measurements

In H-mode tokamak plasmas, the plasma is sometimes ejected beyond the edge transport barrier. These events are known as edge localized modes (ELMs). ELMs cause a loss of energy and damage the vessel walls. Understanding the physics of ELMs, and by extension, how to detect and mitigate them, is an important challenge. In this paper, we focus on two diagnostic methods—deuterium-alpha (D α ) spectroscopy and Doppler backscattering (DBS). The former detects ELMs by measuring Balmer alpha emission, while the latter uses microwave radiation to probe the plasma. DBS has the advantages of having a higher temporal resolution and robustness to damage. These advantages of DBS diagnostic may be beneficial for future operational tokamaks, and thus, data processing techniques for DBS should be developed in preparation. In sight of this, we explore the training of neural networks to detect ELMs from DBS data, using D α data as the ground truth. With shots found in the DIII-D database, the model is trained to classify each time step based on the occurrence of an ELM event. The results are promising. When tested on shots similar to those used for training, the model is capable of consistently achieving a high f1-score of 0.93. Furthermore, this score is a performance metric for imbalanced datasets that ranges between 0 and 1. We evaluate the performance of our neural network on a variety of ELMs in different high confinement regimes (grassy ELM, RMP mitigated, and wide-pedestal), finding broad applicability. Beyond ELMs, our work demonstrates the wider feasibility of applying neural networks to data from DBS diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Achieving 20.1% Efficiency in Organic Solar Cells Through Interconnected Fibrillar Networks via Local Molecular Stacking

ABSTRACT The performance of organic solar cells (OSCs) is governed by how molecular packing evolves into interconnected networks that facilitate exciton dissociation and charge transport. Using an all‐small‐molecule blend DR3TSBDT:Y6 as a model system, we study how local molecular stacking evolves into performance‐relevant morphology during solvent vapor annealing (SVA) and subsequent thermal annealing (TA). SVA promotes end‐to‐end stacking of amorphous acceptors to form interconnected fibrils, while TA compacts inter‐fibril spacing without disrupting favorable local order. Such molecular‐to‐morphological refinements broaden light absorption, enhance charge transport, and markedly improve device efficiency. Extending this approach to additional blend systems (D18:Y6, D18:L8‐BO, and DR3TSBDT:L8‐BO) yields similar structural evolution and performance gains, with the D18:L8‐BO system achieving up to 20.10% PCE. Our study establishes control over local stacking in amorphous acceptors into fibrillar networks as a general and effective route to realize high‐performance OSCs.

Wu, Junying↗

Predicting runtime and resource utilization of jobs on integrated cloud and HPC systems

Recent advances in virtualization technologies used in cloud computing offer performance that closely approaches bare-metal levels. Combined with specialized instance types and high-speed networking services for cluster computing, cloud platforms have become a compelling option for high-performance computing (HPC). However, most current batch job schedulers in HPC systems are designed for homogeneous clusters and make decisions based on limited information about jobs and system status. Scientists typically submit computational jobs to these schedulers with a requested runtime that is often over- or under-estimated. More accurate runtime predictions can help schedulers make better decisions and reduce job turnaround times. Here, they can also support decisions about migrating jobs to the cloud to avoid long queue wait times in HPC systems.

97 MATHEMATICS AND COMPUTING↗

Efficient Aho-Corasick String Matching on Emerging Multicore Architectures

String matching algorithms are critical to several scientific fields. Beside text processing and databases, emerging applications such as DNA protein sequence analysis, data mining, information security software, antivirus, ma- chine learning, all exploit string matching algorithms [3]. All these applica- tions usually process large quantity of textual data, require high performance and/or predictable execution times. Among all the string matching algorithms, one of the most studied, especially for text processing and security applica- tions, is the Aho-Corasick algorithm. 1 2 Book title goes here Aho-Corasick is an exact, multi-pattern string matching algorithm which performs the search in a time linearly proportional to the length of the input text independently from pattern set size. However, depending on the imple- mentation, when the number of patterns increase, the memory occupation may raise drastically. In turn, this can lead to significant variability in the performance, due to the memory access times and the caching effects. This is a significant concern for many mission critical applications and modern high performance architectures. For example, security applications such as Network Intrusion Detection Systems (NIDS), must be able to scan network traffic against very large dictionaries in real time. Modern Ethernet links reach up to 10 Gbps, and malicious threats are already well over 1 million, and expo- nentially growing [28]. When performing the search, a NIDS should not slow down the network, or let network packets pass unchecked. Nevertheless, on the current state-of-the-art cache based processors, there may be a large per- formance variability when dealing with big dictionaries and inputs that have different frequencies of matching patterns. In particular, when few patterns are matched and they are all in the cache, the procedure is fast. Instead, when they are not in the cache, often because many patterns are matched and the caches are continuously thrashed, they should be retrieved from the system memory and the procedure is slowed down by the increased latency. Efficient implementations of string matching algorithms have been the fo- cus of several works, targeting Field Programmable Gate Arrays [4, 25, 15, 5], highly multi-threaded solutions like the Cray XMT [34], multicore proces- sors [19] or heterogeneous processors like the Cell Broadband Engine [35, 22]. Recently, several researchers have also started to investigate the use Graphic Processing Units (GPUs) for string matching algorithms in security applica- tions [20, 10, 32, 33]. Most of these approaches mainly focus on reaching high peak performance, or try to optimize the memory occupation, rather than looking at performance stability. However, hardware solutions supports only small dictionary sizes due to lack of memory and are difficult to customize, while platforms such as the Cell/B.E. are very complex to program.

Tumeo, Antonino↗

Topography-based Flood Planning and Optimization Capability Development Report

Globally, water-related disasters are among the most frequent and costly natural hazards. Flooding inflicts catastrophic damage on critical infrastructure and population, resulting in substantial economic and social costs. NISAC is developing LeveeSim, a suite of nonlinear and network optimization models, to predict optimal barrier placement to protect critical regions and infrastructure during flood events. LeveeSim currently includes a high-performance flood model to simulate overland flow, as well as a network optimization model to predict optimal barrier placement during a flood event. The LeveeSim suite models the effects of flooding in predefined regions. By manipulating a domain’s underlying topography, developers altered flood propagation to reduce detrimental effects in areas of interest. This numerical altering of a domain’s topography is analogous to building levees, placing sandbags, etc. To induce optimal changes in topography, NISAC used a novel application of an optimization algorithm to minimize flooding effects in regions of interest. To develop LeveeSim, NISAC constructed and coupled hydrodynamic and optimization algorithms. NISAC first implemented its existing flood modeling software to use massively parallel graphics processing units (GPUs), which allowed for the simulation of larger domains and longer timescales. NISAC then implemented a network optimization model to predict optimal barrier placement based on output from flood simulations. As proof of concept, NISAC developed five simple test scenarios, and optimized topographic solutions were compared with intuitive solutions. Finally, as an early validation example, barrier placement was optimized to protect an arbitrary region in a simulation of the historic Taum Sauk dam breach.

42 ENGINEERING↗

A performance model for the communication in fast multipole methods on high-performance computing platforms

Exascale systems are predicted to have approximately 1 billion cores, assuming gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. The fast multipole method (FMM) was originally developed for accelerating N-body problems in astrophysics and molecular dynamics but has recently been extended to a wider range of problems. Its high arithmetic intensity combined with its linear complexity and asynchronous communication patterns make it a promising algorithm for exascale systems. In this paper, we discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on internode communication. We focus on the communication part only; the efficiency of the computational kernels are beyond the scope of the present study. We develop a performance model that considers the communication patterns of the FMM and observe a good match between our model and the actual communication time on four high-performance computing (HPC) systems, when latency, bandwidth, network topology, and multicore penalties are all taken into account. To our knowledge, this is the first formal characterization of internode communication in FMM that validates the model against actual measurements of communication time. The ultimate communication model is predictive in an absolute sense; however, on complex systems, this objective is often out of reach or of a difficulty out of proportion to its benefit when there exists a simpler model that is inexpensive and sufficient to guide coding decisions leading to improved scaling. The current model provides such guidance.

Computer Science↗

Three-dimensional modeling of hyphal fusion, branching, and nutrient transport in filamentous fungi

Fungi exhibit behaviors distinct from other microbes. Filamentous fungi grow by extending complex networks of branched filaments collectively referred to as the mycelium. These networks can expand over large distances and traverse low-nutrient areas by translocating nutrients through the filament network. This spatial characteristic makes filamentous fungi crucial for soil ecosystems, supporting stable microbial communities and promoting plant growth. However, simulating these behaviors is complex. The elongated nature of fungal compartments results in different mechanical interactions compared to the commonly modeled spherical bacteria. These detailed hyphal mechanics require specialized consideration and are often excluded from conventional fungal simulation packages. Additionally, the extensive fungal networks in nature demand computationally intensive simulations, necessitating high-performance algorithms. Therefore, realistic fungi simulations require specialized software. Here, we introduce a fungal modeling expansion to the high-performance biological modelling and interface exchange (bmx) software suite. bmx leverages adaptive mesh refinement in AMReX for chemical diffusion and incorporates a full mechanical model for bacterial cells, accelerated by GPUs. By extending bmx to model filamentous particles, we demonstrate the formation of complex filament networks through interactions like hyphal branching and fusion (anastomosis). We show that the networks produced match real-world fungal structures through various metrics. This work supports computational studies of fungal growth dynamics and can be adapted to investigate the growth of other filamentous structures in biology or materials science. The expanded-BMX package is open-sourced and is available online.

Cell mechanics↗

Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs

In recent years, a new kind of accelerated hardware has gained popularity in the artificial intelligence (AI) community which enables extremely high-performance tensor contractions in reduced precision for deep neural network calculations. In this article, we exploit Nvidia Tensor cores, a prototypical example of such AI-hardware, to develop a mixed precision approach for computing a dense matrix factorization of the inverse overlap matrix in electronic structure theory, S –1 . This factorization of S –1 , written as ZZT = S –1 , is used to transform the general matrix eigenvalue problem into a standard matrix eigenvalue problem. Here we present a mixed precision iterative refinement algorithm where Z is given recursively using matrix–matrix multiplications and can be computed with high performance on Tensor cores. To understand the performance and accuracy of Tensor cores, comparisons are made to GPU-only implementations in single and double precision. Additionally, we propose a nonparametric stopping criteria which is robust in the face of lower precision floating point operations. The algorithm is particularly useful when we have a good initial guess to Z, for example, from previous time steps in quantum-mechanical molecular dynamics simulations or from a previous iteration in a geometry optimization.

36 MATERIALS SCIENCE↗

Impact of selenium addition to the cadmium-zinc-telluride matrix for producing high energy resolution X-and gamma-ray detectors

Abstract Both material quality and detector performance have been steadily improving over the past few years for the leading room temperature radiation detector material cadmium-zinc-telluride (CdZnTe). However, although tremendous progress being made, CdZnTe still suffers from high concentrations of performance-limiting defects, such as Te inclusions, networks of sub-grain boundaries and compositional inhomogeneity due to the higher segregation coefficient of Zn. Adding as low as 2% (atomic) Se into CdZnTe matrix was found to successfully mitigate many performance-limiting defects and provide improved compositional homogeneity. Here we report record-high performance of Virtual Frisch Grid (VFG) detector fabricated from as-grown Cd 0.9 Zn 0.1 Te 0.98 Se 0.02 ingot grown by the Traveling Heater Method (THM). Benefiting from superior material quality, we achieved superb energy resolution of 0.77% at 662 keV (as-measured without charge-loss correction algorithms) registered at room temperature. The absence of residual thermal stress in the detector was revealed from white beam X-ray topographic images, which was also confirmed by Infra-Red (IR) transmission imaging under cross polarizers. Furthermore, neither sub-grain boundaries nor their networks were observed from the X-ray topographic image. However, large concentrations of extrinsic impurities were revealed in as-grown materials, suggesting a high likelihood for further reduction in the energy resolution after improved purification of the starting material.

36 MATERIALS SCIENCE↗