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At least 1,567 records · Page 87

Mesoscopic Modeling and Rapid Simulation of Incremental Changes in Epidemic Scenarios on GPUs

In simulation-based studies and analyses of epidemics, a major challenge lies in resolving the conflict between fidelity of models and the speed of their simulation. Another related challenge arises in dealing with the large number of what–if scenarios that need to be explored. Here, we describe new computational methods that together provide an approach to dealing with both challenges. A mesoscopic modeling approach is described that strikes a middle ground between macroscopic models based on coupled differential equations and microscopic models built on fine-grained behaviors at the individual entity level. The mesoscopic approach offers the ability to incorporate complex compositions of multiple layers of dynamics even while retaining the potential for aggregate behaviors at varying levels. It also is an excellent match to the accelerator-based architectures of modern computing platforms in which graphical processing units (GPUs) can be exploited for fast simulation via the parallel execution mode of single instruction multiple thread (SIMT). The challenge of simulating a large number of scenarios is addressed via a method of sharing model state and computation across a tree of what–if scenarios that are localized, incremental changes to a large base simulation. A combination of the mesoscopic modeling approach and the incremental what–if scenario tree evaluation has been implemented in the software on modern GPUs. Synthetic simulation scenarios are presented to demonstrate the computational characteristics of our approach. Results from the experiments with large population data, including USA, UK, and India, illustrate the modeling methodology and computational performance on thousands of synthetically generated what–if scenarios. Execution of our implementation scaled to 8192 GPUs of supercomputing platforms demonstrates the ability to rapidly evaluate what–if scenarios several orders of magnitude faster than the conventional methods.

97 MATHEMATICS AND COMPUTING↗

WarpIV: In situ visualization and analysis of ion accelerator simulations

The generation of short pulses of ion beams through the interaction of an intense laser with a plasma sheath offers the possibility of compact and cheaper ion sources for many applications--from fast ignition and radiography of dense targets to hadron therapy and injection into conventional accelerators. To enable the efficient analysis of large-scale, high-fidelity particle accelerator simulations using the Warp simulation suite, the authors introduce the Warp In situ Visualization Toolkit (WarpIV). WarpIV integrates state-of-the-art in situ visualization and analysis using VisIt with Warp, supports management and control of complex in situ visualization and analysis workflows, and implements integrated analytics to facilitate query- and feature-based data analytics and efficient large-scale data analysis. WarpIV enables for the first time distributed parallel, in situ visualization of the full simulation data using high-performance compute resources as the data is being generated by Warp. The authors describe the application of WarpIV to study and compare large 2D and 3D ion accelerator simulations, demonstrating significant differences in the acceleration process in 2D and 3D simulations. WarpIV is available to the public via https://bitbucket.org/berkeleylab/warpiv. The Warp In situ Visualization Toolkit (WarpIV) supports large-scale, parallel, in situ visualization and analysis and facilitates query- and feature-based analytics, enabling for the first time high-performance analysis of large-scale, high-fidelity particle accelerator simulations while the data is being generated by the Warp simulation suite. Furthermore, this supplemental material https://extras.computer.org/extra/mcg2016030022s1.pdf provides more details regarding the memory profiling and optimization and the Yee grid recentering optimization results discussed in the main article.

43 PARTICLE ACCELERATORS↗

Evaluating MPI resource usage summary statistics

The Message Passing Interface (MPI) remains the dominant programming model for scientific applications running on today’s high-performance computing (HPC) systems. This dominance stems from MPI’s powerful semantics for inter-process communication that has enabled scientists to write applications for simulating important physical phenomena. MPI does not, however, specify how messages and synchronization should be carried out. Those details are typically dependent on low-level architecture details and the message characteristics of the application. Therefore, analyzing an application’s MPI resource usage is critical to tuning MPI’s performance on a particular platform. The result of this analysis is typically a discussion of the mean message sizes, queue search lengths and message arrival times for a workload or set of workloads. While a discussion of the arithmetic mean in MPI resource usage might be the most intuitive summary statistic, it is not always the most accurate in terms of representing the underlying data. In this paper, we analyze MPI resource usage for a number of key MPI workloads using an existing MPI trace collector and discrete-event simulator. Our analysis demonstrates that the average, while easy and efficient to calculate, is a useful metric for characterizing latency and bandwidth measurements, but may not be a good representation of application message sizes, match list search depths, or MPI inter-operation times. Additionally, we show that the median and mode are superior choices in many cases. We also observe that the arithmetic mean is not the best representation of central tendency for data that are drawn from distributions that are multi-modal or have heavy tails. Furthermore, the results and analysis of our work provide valuable guidance on how we, as a community, should discuss and analyze MPI resource usage data for scientific applications.

97 MATHEMATICS AND COMPUTING↗

Flexspander: augmenting expander networks in high-performance systems with optical bandwidth steering

Communication efficiency is one of the deciding factors in determining many of today’s high-performance computing (HPC) applications. Traditionally, HPC systems have been on static network topologies, making them inflexible to the variety of skewed traffic demands that may arise due to the spatial locality inherent in many applications. To handle traffic locality, researchers have proposed integrating optical circuit switches (OCSs) into the network architecture, which reconfigures the network topology to alter and dynamically adapt to the predicted traffic. In this paper, we present a novel reconfigurable network topology called Flexspander. Beyond offering a flexible interconnect, Flexspander also offers full flexibility in terms of construction and can be built with any arbitrary combination of commercial electrical packet switches and OCSs. We evaluate Flexspander performance through extensive simulations with multiple network traces, and our results show improved performance for Flexspander over currently proposed static and reconfigurable topologies in terms of the flow completion time.

Teh, Min Yee↗

The Kokkos OpenMPTarget Backend: Implementation and Lessons Learned

As the supercomputing landscape diversifies, solutions such as Kokkos to write vendor agnostic applications and libraries have risen in popularity. Kokkos provides a programming model designed for performance portability, which allows developers to write a single source implementation that can run efficiently on various architectures. At its heart, Kokkos maps parallel algorithms to architecture and vendor specific backends written in lower level programming models such as CUDA and HIP. Another approach to writing vendor agnostic parallel code is using OpenMP’s directives based approach, which lets developers annotate code to express parallelism. It is implemented at the compiler level and is supported by all major high performance computing vendors, as well as the primary Open Source toolchains GNU and LLVM. Since its inception, Kokkos has used OpenMP to parallelize on CPU architectures. In this paper, we explore leveraging OpenMP for a GPU backend and discuss the challenges we encountered when mapping the Kokkos APIs and semantics to OpenMP target constructs. As an exemplar workload we chose a simple conjugate gradient solver for sparse matrices. We find that performance on NVIDIA and AMD GPUs varies widely based on details of the implementation strategy and the chosen compiler. Furthermore, the performance of the OpenMP implementations decreases with increasing complexity of the investigated algorithms.

Gayatri, Rahulkumar↗

Exploring the capabilities of support vector machines in detecting silent data corruptions

As the exascale era approaches, the increasing capacity of high-performance computing (HPC) systems with targeted power and energy budget goals introduces significant challenges in reliability. Silent data corruptions (SDCs), or silent errors, are one of the major sources that corrupt the execution results of HPC applications without being detected. Here in this paper, we explore a set of novel SDC detectors – by leveraging epsilon-insensitive support vector machine regression – to detect SDCs that occur in HPC applications. The key contributions are threefold. (1) Our exploration takes temporal, spatial, and spatiotemporal features into account and analyzes different detectors based on different features. (2) We provide an in-depth study on the detection ability and performance with different parameters, and we optimize the detection range carefully. (3) Experiments with eight real-world HPC applications show that support-vector-machine-based detectors can achieve detection sensitivity (i.e., recall) up to 99% yet suffer a less than 1% false positive rate for most cases. Our detectors incur low performance overhead, 5% on average, for all benchmarks studied in this work.

97 MATHEMATICS AND COMPUTING↗

Multi-modal Energy-optimal Trip Scheduling in Real-time (METS-R) for Transportation Hubs (Final Report)

This report summarizes the work performed under the award number EE0008524. The project develops the Multi-modal Energy-optimal Trip Scheduling in Real-time (METS-R) platform as the next-generation transportation solution based on autonomous electric vehicles (AEV) serving passenger trips from and to urban transportation hubs, to substantially reduce transportation energy consumption. Extensive data collection and analyses were first conducted to understand the demand patterns and energy consumption of hub-based on-road trips. Then, a data-driven framework that consists of an analytical module and a simulation module was proposed. For the analytical module, five planning + operation tools were developed to support the planning and energy-efficient operations of urban AEV services: the charging station planning that robotically allocates charging supplies based on the stationary charging demand distribution; the transit planning and demand adaptive scheduling model that efficiently generates\ candidate transit routes from hubs to other places and dynamically adjusts the transit time table to fit the current demand; the online energy-efficient routing that learns the energy-optimal paths from observations of link-level energy consumption in real-time; the hub-based ridesharing that matches trip requests together with account for the uncertainty of future trip demand and vehicle supply; and finally, the integrated demand prediction and anomaly detection pipeline that leverages the flight/train time table and support other planning/operation tools. To demonstrate the performance of these tools, a scalable high-performance agent-based simulator was built. We divided the urban space into multiple service zones where each zone was considered as an agent for passenger generation and vehicle charging. Two types of AEV agents were coded to model two types of mobility services: AEV taxi and AEV transit. For the AEV taxi, the team implemented the functions of pickup/drop-off passengers, energy-efficient routing, ridesharing, fleet rebalancing, and recharging. For the AEV bus, the team implemented the functions of demand-adaptive route scheduling, passenger boarding, and recharging. A high-performance computing framework was introduced to receive various profiling information (such as link energy updates, vehicle speed) from the simulator instances and communicate the operational commands back to the instances. The numerical experiments show that each of the proposed operational algorithms can reduce energy consumption and improve system efficiency. Furthermore, there exists the need to collectively consider multiple planning + operational strategies as multiple strategies can influence each other in terms of performance impacts. Recommendations for future work related to AEV planning and simulation are discussed.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Using Discrete Event Simulation for Programming Model Exploration at Extreme-Scale: Macroscale Components for the Structural Simulation Toolkit (SST).

Discrete event simulation provides a powerful mechanism for designing and testing new extreme- scale programming models for high-performance computing. Rather than debug, run, and wait for results on an actual system, design can first iterate through a simulator. This is particularly useful when test beds cannot be used, i.e. to explore hardware or scales that do not yet exist or are inaccessible. Here we detail the macroscale components of the structural simulation toolkit (SST). Instead of depending on trace replay or state machines, the simulator is architected to execute real code on real software stacks. Our particular user-space threading framework allows massive scales to be simulated even on small clusters. The link between the discrete event core and the threading framework allows interesting performance metrics like call graphs to be collected from a simulated run. Performance analysis via simulation can thus become an important phase in extreme-scale programming model and runtime system design via the SST macroscale components.

97 MATHEMATICS AND COMPUTING↗

Exploiting Redundancy and Application Scalability for Cost-Effective, Time-Constrained Execution of HPC Applications on Amazon EC2

The use of clouds to execute high-performance computing (HPC) applications has greatly increased recently. Clouds provide several potential advantages over traditional supercomputers and in-house clusters. The most popular cloud is currently Amazon EC2, which provides fixed-cost and variable-cost, auction-based options. The auction market trades lower cost for potential interruptions that necessitate checkpointing; if the market price exceeds the bid price, a node is taken away from the user without warning. We explore techniques to maximize performance per dollar given a time constraint within which an application must complete. Specifically, we design and implement multiple techniques to reduce expected cost by exploiting redundancy in the EC2 auction market. We then design an adaptive algorithm that selects a scheduling algorithm and determines the bid price. We show that our adaptive algorithm executes programs up to seven times cheaper than using the on-demand market and up to 44 percent cheaper than the best non-redundant, auction-market algorithm. We extend our adaptive algorithm to incorporate application scalability characteristics for further cost savings. In conclusion, we show that the adaptive algorithm informed with scalability characteristics of applications achieves up to 56 percent cost savings compared to the expected cost for the base adaptive algorithm run at a fixed, user-defined scale.

97 MATHEMATICS AND COMPUTING↗

Summer Internship Report: ARA2 Benchmarking

Over the past decade, the RISC-V Instruction Set Architecture (ISA) has emerged as a significant player in both academic and industrial processor design due to its open-source nature, modular extension system, and versatility across domains ranging from microcontrollers to high-performance computing (HPC). One of its most important recent advancements is the RISC-V Vector Extension (RVV), which enables explicit data-level parallelism through vector registers and vectorized instructions. Unlike traditional SIMD (Single Instruction, Multiple Data) architectures that fix vector lengths at design time, RVV uses the concept of VLEN (vector register length) as a hardware-independent parameter and allows software to adapt dynamically to the available vector width. This flexible approach ensures portability across implementations while enabling scalable performance. The ARA2 core is a parameterizable RISC-V vector processor developed at the Integrated Systems Lab at ETH Zürich and the University of Bologna. Designed as a tightly-coupled accelerator to a scalar RISC-V core, ARA2 implements the RVV 1.0 specification and offers tunable architectural parameters such as the number of vector lanes, VLEN, and cache sizes.

97 MATHEMATICS AND COMPUTING↗

Algorithm sensitivity analysis and parameter tuning for tissue image segmentation pipelines

Motivation: Sensitivity analysis and parameter tuning are important processes in large-scale image analysis. They are very costly because the image analysis workflows are required to be executed several times to systematically correlate output variations with parameter changes or to tune parameters. An integrated solution with minimum user interaction that uses effective methodologies and high performance computing is required to scale these studies to large imaging datasets and expensive analysis workflows. Results: The experiments with two segmentation workflows show that the proposed approach can (i) quickly identify and prune parameters that are non-influential; (ii) search a small fraction (about 100 points) of the parameter search space with billions to trillions of points and improve the quality of segmentation results (Dice and Jaccard metrics) by as much as 1.42 x compared to the results from the default parameters; (iii) attain good scalability on a high performance cluster with several effective optimizations. Conclusions: Our work demonstrates the feasibility of performing sensitivity analyses, parameter studies and auto-tuning with large datasets. The proposed framework can enable the quantification of error estimations and output variations in image segmentation pipelines.

Biochemistry & Molecular Biology↗

Solving the electronic structure problem for over 100000 atoms in real space

Using a real-space high-order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent field convergence of a system with over 100000 atoms: a Si 107,641 ⁢H 9,084 nanocluster with a diameter of 16 nm. Our approach uses Chebyshev-filtered subspace iteration to speed up the convergence of the eigenspace, and blockwise Hilbert space-filling curves to speed up sparse matrix-vector multiplications, all of which are implemented in the parsec code. For the largest system, we utilized 2048 nodes (114 688 cores) on the Frontera machine in the Texas Advanced Computing Center. Our quantitative analysis of the electronic structure shows how it gradually approaches its bulk counterpart as a function of nanocluster size. The band gap is enlarged due to quantum confinement in nanoclusters, but decreases as the system size increases, as expected. In conclusion, our work serves as a proof of concept for the capacity of the real-space approach in efficiently parallelizing very large calculations using high-performance computer platforms, which can straightforwardly be replicated in other systems with more than 10 5 atoms.

0-dimensional systems↗

Cross Domain Deterrence: Livermore Technical Report, 2014-2016

Lawrence Livermore National Laboratory (LLNL) is an original collaborator on the project titled “Deterring Complex Threats: The Effects of Asymmetry, Interdependence, and Multi-polarity on International Strategy,” (CDD Project) led by the UC Institute on Global Conflict and Cooperation at UCSD under PIs Jon Lindsay and Erik Gartzke , and funded through the DoD Minerva Research Initiative. In addition to participating in workshops and facilitating interaction among UC social scientists, LLNL is leading the computational modeling effort and assisting with empirical case studies to probe the viability of analytic, modeling and data analysis concepts. This report summarizes LLNL work on the CDD Project to date, primarily in Project Years 1-2, corresponding to Federal fiscal year 2015. LLNL brings two unique domains of expertise to bear on this Project: (1) access to scientific expertise on the technical dimensions of emerging threat technology, and (2) high performance computing (HPC) expertise, required for analyzing the complexity of bargaining interactions in the envisioned threat models. In addition, we have a small group of researchers trained as social scientists who are intimately familiar with the International Relations research. We find that pairing simulation scientists, who are typically trained in computer science, with domain experts, social scientists in this case, is the most effective route to developing powerful new simulation tools capable of representing domain concepts accurately and answering challenging questions in the field.

97 MATHEMATICS AND COMPUTING↗

Grid-based minimization at scale: Feldman-Cousins corrections for SBN

We present a computational model for the construction of Feldman-Cousins (FC) corrections frequently used in High Energy Physics (HEP) analysis. The program contains a grid-based minimization and is written in C++. Our algorithms exploit vectorization through Eigen3, yielding a single-core speed-up of 350 compared to the original implementation, and achieve MPI data parallelism by using DIY. We demonstrate the application to scale very well at High Performance Computing (HPC) sites. We use HDF5 in conjunction with HighFive to write results of the calculation to file.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

chatHPC: Empowering HPC users with large language models

The ever-growing number of pre-trained large language models (LLMs) across scientific domains presents a challenge for application developers. While these models offer vast potential, fine-tuning them with custom data, aligning them for specific tasks, and evaluating their performance remain crucial steps for effective utilization. However, applying these techniques to models with tens of billions of parameters can take days or even weeks on modern workstations, making the cumulative cost of model comparison and evaluation a significant barrier to LLM-based application development. To address this challenge, we introduce an end-to-end pipeline specifically designed for building conversational and programmable AI agents on high performance computing (HPC) platforms. Our comprehensive pipeline encompasses: model pre-training, fine-tuning, web and API service deployment, along with crucial evaluations for lexical coherence, semantic accuracy, hallucination detection, and privacy considerations. Here, we demonstrate our pipeline through the development of chatHPC, a chatbot for HPC question answering and script generation. Leveraging our scalable pipeline, we achieve end-to-end LLM alignment in under an hour on the Frontier supercomputer. We propose a novel self-improved, self-instruction method for instruction set generation, investigate scaling and fine-tuning strategies, and conduct a systematic evaluation of model performance. The established practices within chatHPC will serve as a valuable guidance for future LLM-based application development on HPC platforms.

97 MATHEMATICS AND COMPUTING↗

Using OpenMP for HEP Framework Algorithm Scheduling [Slides]

The OpenMP standard is the primary mechanism used at high performance computing facilities to allow intra-process parallelization. In contrast, many HEP specific software (such as CMSSW, GaudiHive, and ROOT) make use of Intel's Threading Building Blocks (TBB) library to accomplish the same goal. In this talk we will discuss our work to compare TBB and OpenMP when used for scheduling algorithms to be run by a HEP style data processing framework (i.e. running hundreds of interdependent algorithms at most once for each event read from the detector). This includes both scheduling of different algorithms to be run concurrently as well as scheduling concurrent work within one algorithm. As part of the discussion we present an overview of the OpenMP threading model. We also explain how we used OpenMP when creating a simplified HEP-like processing framework. Using that simplified framework, and a similar one written using TBB, we will present performance comparisons between TBB and different compiler versions of OpenMP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computationally efficient optimization models for preliminary distillation column design and separation energy targeting

We propose versatile shortcut distillation column and separation energy targeting models that are well-suited for superstructure-based process synthesis. The models are based on a novel reformulation of the Underwood equations to address systems where the components that are present in the feed can vary due to zero flow rates of some components. Also, we propose valid constraints, resulting in a significant enhancement of the computational performance of the models. Furthermore, the proposed distillation column model can automatically identify adequate key components and the energy requirement of a desired separation task, while considering a wide range of types of separations including non-sharp/sloppy splits. Also, the proposed separation energy targeting model can be used to estimate an energy requirement target for the separation of a mixture without finding detail network configurations. Due to their versatility and computational efficiency, the proposed models can be readily used for and expand the scope of superstructure-based process synthesis approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗