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DOE OSTI2017

The UPC++ PGAS library for exascale computing. Extended Abstract

We describe UPC++ V1.0, a C++11 library that supports APGAS programming. UPC++ targets distributed data structures where communication is irregular or fine-grained. The key abstractions are global pointers, asynchronous programming via RPC, and futures. Global pointers incorporate ownership information useful in optimizing for locality. Futures capture data readiness state, are useful for scheduling and also enable the programmer to chain operations to execute asynchronously as high-latency dependencies become satisfied, via continuations. The interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and closely resemble those used in modern C++. Communication in UPC++ runs at close to hardware speeds by utilizing the low-overhead GASNet-EX communication library.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Asynchronous τ-leaping

Stochastic simulation of cell signaling pathways and genetic regulatory networks has contributed to the understanding of cell function; however, investigation of larger, more complicated systems requires computationally efficient algorithms. τ-leaping methods, which improve efficiency when some molecules have high copy numbers, either use a fixed leap size, which does not adapt to changing state, or recalculate leap size at a heavy computational cost. We present a hybrid simulation method for reaction-diffusion systems which combines exact stochastic simulation and τ-leaping in a dynamic way. Putative times of events are stored in a priority queue, which reduces the cost of each step of the simulation. For every reaction and diffusion channel at each step of the simulation the more efficient of an exact stochastic event or a τ-leap is chosen. This new approach removes the inherent trade-off between speed and accuracy in stiff systems which was present in all τ-leaping methods by allowing each reaction channel to proceed at its own pace. Both directions of reversible reactions and diffusion are combined in a single event, allowing bigger leaps to be taken. This improves efficiency for systems near equilibrium where forward and backward events are approximately equally frequent. Comparison with existing algorithms and behaviour for five test cases of varying complexity shows that the new method is almost as accurate as exact stochastic simulation, scales well for large systems, and for various problems can be significantly faster than τ-leaping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

XPRESS: eXascale PRogramming Environment and System Software, Final Report

The University of Oregon (UO) was a partner in the XPRESS project together with Sandia National Laboratories (SNL), Indiana University (IU), Lawrence Berkeley National Laboratory (LBL), Louisiana State University (LSU), Oak Ridge National Laboratory (ORNL), University of Houston (UH), and University of North Carolina (RENCI). UO's objective in the project was to develop "APEX (Asynchronous Performance Environment for eXascale)": performance measurement, analysis, feedback and control infrastructure to asynchronous tasking runtimes, specifically HPX (LSU) and HPX-5 (IU). During the project period, our efforts focused on the need to measure complex tasking models where the traditional instrumentation methods would not work due to an absent/meaningless call-path context and runtime control of task pre-emption and resumption, usually on a different operating system thread. In addition to the challenges of performance measurement, we developed a framework to provide information from all levels of the stack (hardware, operating system, runtime, application) to a feedback & control mechanism for controlling concurrency, task granularity, networking parameters, and other aspects of execution in order to improve execution performance, throughput and/or efficiency. UO demonstrated these developments on leading edge HPC machines at large scale, including a 2017 Gordon Bell submission in which APEX was used to optimize key bottlenecks in an astrophysics application. The following final report summarizes our accomplishments during the XPRESS project.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗

DOE OSTI2017

Advanced Technology and Mitigation (ATDM) SPARC Re-Entry Code Fiscal Year 2017 Progress and Accomplishments for ECP.

The SPARC (Sandia Parallel Aerodynamics and Reentry Code) will provide nuclear weapon qualification evidence for the random vibration and thermal environments created by re-entry of a warhead into the earth’s atmosphere. SPARC incorporates the innovative approaches of ATDM projects on several fronts including: effective harnessing of heterogeneous compute nodes using Kokkos, exascale-ready parallel scalability through asynchronous multi-tasking, uncertainty quantification through Sacado integration, implementation of state-of-the-art reentry physics and multiscale models, use of advanced verification and validation methods, and enabling of improved workflows for users. SPARC is being developed primarily for the Department of Energy nuclear weapon program, with additional development and use of the code is being supported by the Department of Defense for conventional weapons programs.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2018

Efficient Full-Field Vibration Measurements and Operational Modal Analysis Using Neuromorphic Event-Based Imaging

Traditional vibration measurement typically requires physically attached sensors, such as accelerometers and strain gauges. However, these discrete-point sensors provide only low spatial resolution vibration measurements, potentially foregoing valuable structural information such as localized damage. Noncontact optical measurement methods such as laser vibrometers can achieve high spatial resolution vibration measurements but only through time-consuming sequential measurements and are not cost-effective. As an alternative to traditional vibration measurement methods, digital video cameras are relatively low-cost, agile, and offer noncontact, simultaneous high spatial resolution measurements where every pixel on the structure becomes a measurement point. However, regular digital video cameras are frame-based where each pixel simultaneously performs temporally uniform (synchronous) measurements containing large amounts of redundant (background) data, which consumes considerable resources for video data measurement, management, and processing. To alleviate such a challenge, this work explores the use of event-based neuromorphic imagers, specifically silicon retinas, an efficient alternative to traditional frame-based video cameras, to perform full-field vibration measurements and operational modal analysis. By imitating biological vision, each silicon retina pixel independently and asynchronously records only intensity change events that contain structural motion information while excluding redundant (background) information. Such an asynchronous event-based data measurement mechanism allows for structural motion to be captured on the microsecond scale in an extremely data-efficient manner, which could benefit real-time vibration measurement and control applications. This study takes the first step toward these applications by formulating an existing video frame-based full-field operational modal analysis technique in the event-based, asynchronous silicon retina measurement framework. Specifically, local phase-based motion extraction and blind source separation are used to automatically and efficiently extract full-field vibration and dynamics parameters from silicon retina measurements. The developed method is validated by laboratory experiments on a bench-scale cantilever beam.

42 ENGINEERING↗

DOE OSTI2017

UPC++ Programmer’s Guide (v1.0 2017.9)

UPC++ is a C++11 library that provides Asynchronous Partitioned Global Address Space (APGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The APGAS model is single program, multiple-data (SPMD), with each separate thread of execution (referred to as a rank, a term borrowed from MPI) having access to local memory as it would in C++. However, APGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the ranks. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Coordinated frequency regulation among asynchronous AC grids with an MTDC system

With the increasing penetration level of renewable power, the power systems’ inertias are decreasing. To ensure that the frequency is above the threshold of the under frequency load shedding, one effective way is to share the spinning reserves among asynchronous AC grids through HVDC systems. In this paper, a coordinated frequency regulation scheme that enables spinning reserves sharing is proposed for such hybrid AC/DC grids. This scheme is a communication-free method that consists of the droop control, the inertia emulation control and the frequency safety control. The combined response of the three controls can increase not only the frequency nadir but also the settled frequency of the disturbed grid. In addition, the hysteresis comparators and the power injection limits are adopted in the frequency regulation scheme to reduce the coupling effect among AC grids. Thus, under small and harmless disturbance, the frequency regulation scheme will be inactive; the disturbance in strong AC grids would not affect the weak AC systems. The frequency regulation scheme coordinates well with the automatic generation control of the grids. Furthermore, the feasibility and effectiveness of the proposed frequency regulation scheme are verified through simulation studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

SAGIPS: a physics-inspired scalable asynchronous generative inverse-problem solver

Abstract Solving large-scale inverse problems using deep-learning algorithms have become an essential part of modern research and industrial applications. The complexity of the underlying inverse problem may require the utilization of high performance computing systems which poses a challenge on the algorithmic design of the inverse problem solver. Most deep learning algorithms require, due to their design, custom parallelization techniques in order to be resource efficient while showing a reasonable convergence. In this paper we introduce a S calable A synchronous G enerative I nverse P roblem S olver (SAGIPS) on high-performance computing systems. We present a workflow that utilizes an asynchronous ring-allreduce algorithm to transfer the gradients of the generator network across multiple GPUs. Experiments with a scientific proxy application demonstrate that SAGIPS shows near linear weak scaling, together with a convergence quality that is comparable to traditional methods. The approach presented here allows leveraging Generative Adverserial Network across multiple GPUs, promising advancements in solving complex inverse problems at scale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Firearm discharge location systems and methods

Firearm discharge location systems and methods are described. According to one aspect, a firearm discharge location system includes a plurality of microphones spaced from one another, timing circuitry configured to generate a plurality of asynchronous timing references, wherein data capture operations with respect to the microphones of a first pair are synchronized with one another using a first of the timing references and data capture operations with respect to the microphones of a second pair are synchronized with one another using a second of the timing references, and processing circuitry configured to use outputs of the first and second pairs of the microphones to identify a location of a firearm discharge.

Gonzalez, Eric G.↗

DOE OSTI2021

The ABACUS cosmological N -body code

We present abacus, a fast and accurate cosmological N-body code based on a new method for calculating the gravitational potential from a static multipole mesh. The method analytically separates the near- and far-field forces, reducing the former to direct 1/r 2 summation and the latter to a discrete convolution over multipoles. The method achieves 70 million particle updates per second per node of the Summit supercomputer, while maintaining a median fractional force error of 10 -5 . We express the simulation time-step as an event-driven ‘pipeline’, incorporating asynchronous events such as completion of co-processor work, input/output, and network communication. abacus has been used to produce the largest suite of N-body simulations to date, the abacussummit suite of 60 trillion particles, incorporating on-the-fly halo finding. abacus enables the production of mock catalogues of the volume and resolution required by the coming generation of cosmological surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Design of Distributed Controllers Seeking Optimal Power Flow Solutions Under Communication Constraints

This paper focuses on power distribution networks featuring inverter-interfaced distributed energy resources (DERs), and develops feedback controllers that drive the DER output powers to solutions of time-varying AC optimal power flow (OPF) problems. Control synthesis is grounded on primal-dual-type methods for regularized Lagrangian functions, as well as linear approximations of the AC power-flow equations. Convergence and OPF-solution-tracking capabilities are established while acknowledging: i) communication-packet losses, and ii) partial updates of control signals. The latter case is particularly relevant since it enables asynchronous operation of the controllers where DER setpoints are updated at a fast time scale based on local voltage measurements, and information on the network state is utilized if and when available, based on communication constraints. As an application, the paper considers distribution systems with high photovoltaic integration, and demonstrates that the proposed framework provides fast voltage-regulation capabilities, while enabling the near real-time pursuit of solutions of AC OPF problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Formally Verified ZTA Requirements for OT/ICS Environments with Isabelle/HOL: Preprint

The clean energy transformation led to the integration of distributed energy resources on a top of the grid, and so a substantial increase in the complexity of power grids infrastructure and the underlying operational technology environment. Operational technology environments are becoming a system of systems, integrating heterogeneous devices which are software/hardware intensive, have ever increasing demands to exploit advances in commodity of software/hardware infrastructures, and this for good reasons - improving energy systems requirements such as cybersecurity and resilience. In such a setting, system requirements at different levels mix, thus undesirable outcomes will surely happen. The use of formal methods will remove ambiguity, increase automation and provide high levels of assurance and reliability. In this paper, we contribute a methodology and a framework for the system level verification of zero trust architecture requirements in operational technology environments. We define a formal specification for the core functionalities of operational technology environments, the corresponding invariants, and security proofs. Of particular note is our modular approach for the formal verification of asynchronous interactions in operational technology environments. The formal specification and the proofs have been mechanized using the interactive theorem proving environment Isabelle/HOL.

formal methods↗

DOE OSTI2024

Formally Verified ZTA Requirements for OT/ICS Environments with Isabelle/HOL

The clean energy transformation includes the integration of distributed energy resources with the power grid, which has led to a substantial increase in the complexity of power grids infrastructure and the underlying operational technology environment. Power grids infrastructure represents an operational technology environment that has become a system of systems, integrating heterogeneous devices which are both software-and hardware-intensive; as a result, there are increasing demands to exploit advances in the commodity of software-hardware infrastructures to improve energy systems requirements such as cybersecurity and resilience. In such a setting, system requirements at different levels mix, which leads to vulnerabilities and undesirable outcomes. The use of formal methods to characterize and prove system requirements removes ambiguity, increases automation, and provides high levels of assurance and reliability. In this paper, we contribute a methodology and a framework for the system-level verification of zero trust architecture requirements in operational technology environments. We define a formal specification for the core functionalities of operational technology environments, the corresponding invariants, and security proofs. Of particular note is our modular approach for the formal verification of asynchronous interactions in operational technology environments. The formal specification and the proofs have been mechanized using the interactive theorem proving environment Isabelle/HOL.

formal methods↗

DOE OSTI2021

Deforestation reshapes land-surface energy-flux partitioning

Land-use and land-cover change significantly modify local land-surface characteristics and water/energy exchanges, which can lead to atmospheric circulation and regional climate changes. In particular, deforestation accounts for a large portion of global land-use changes, which transforms forests into other land cover types, such as croplands and grazing lands. Many previous efforts have focused on observing and modeling land–atmosphere–water/energy fluxes to investigate land–atmosphere coupling induced by deforestation. However, interpreting land–atmosphere–water/energy-flux responses to deforestation is often complicated by the concurrent impacts from shifts in land-surface properties versus background atmospheric forcings. In this study, we used 29 paired FLUXNET sites, to improve understanding of how deforested land surfaces drive changes in surface-energy-flux partitioning. Each paired sites included an intact forested and non-forested site that had similar background climate. We employed transfer entropy, a method based on information theory, to diagnose directional controls between coupling variables, and identify nonlinear cause–effect relationships. Transfer entropy is a powerful tool to detective causal relationships in nonlinear and asynchronous systems. The paired eddy covariance flux measurements showed consistent and strong information flows from vegetation activity (gross primary productivity (GPP)) and physical climate (e.g. shortwave radiation, air temperature) to evaporative fraction (EF) over both non-forested and forested land surfaces. More importantly, the information transfers from radiation, precipitation, and GPP to EF were significantly reduced at non-forested sites, compared to forested sites. We then applied these observationally constrained metrics as benchmarks to evaluate the Energy Exascale Earth System Model (E3SM) land model (ELM). ELM predicted vegetation controls on EF relatively well, but underpredicted climate factors on EF, indicating model deficiencies in describing the relationships between atmospheric state and surface fluxes. Moreover, changes in controls on surface energy flux partitioning due to deforestation were not detected in the model. We highlight the need for benchmarking model simulated surface-energy fluxes and the corresponding causal relationships against those of observations, to improve our understanding of model predictability on how deforestation reshapes land surface energy fluxes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Customized Bayesian optimization for efficient beam tuning at the facility for rare isotope beams

Bayesian optimization (BO) has recently emerged as a powerful approach for on-line beam tuning, and it is rapidly gaining adoption across accelerator facilities due to its flexibility and efficiency in handling complex optimization tasks. At the Facility for Rare Isotope Beams, rapid and reliable tuning is essential to support the delivery of diverse ion species. To improve the practicality of BO in this setting, we implemented several enhancements, including scalarized composite objective construction for multicriteria optimization, asynchronous evaluation for better resource utilization, prior-mean-assisted optimization to accelerate convergence, and a local search strategy for rapid completion of the task. We present the details of these methods, discuss challenges-encountered, and share our experience applying them to specific beam-tuning tasks.

Accelerators & storage rings↗

DOE OSTI2025

SVM-Based Synchronized Fault Detection for 100% Renewable Microgrids

Traditional protection schemes face significant challenges when applied to microgrids with high penetrations of renewables with inverter-based resources (IBRs). The proliferation of advanced sensing and communication technologies has generated copious data, offering an opportunity to overcome these limitations using data-driven machine learning approaches. This work proposes a novel approach based on a support vector machine (SVM) for detecting faults within a 100% renewable microgrid. The approach encompasses a systematic offline training stage for the development of a linear SVM-based fault detection algorithm. This process covers offline data collection from the microgrid under study, the extraction of features such as positive- and negative-sequence components and the total harmonic distortion of the voltage and current measurements of the relays, and the design of the linear SVM-based classifier. During the online implementation, however, different classifiers can exhibit asynchronicity in detecting the fault inception at different subcycle-to-cycle period-level delays. To circumvent this asynchronicity issue, a separate algorithm is developed for each relay to estimate the fault inception time as close to the real fault time. The performance of the proposed SVM-based synchronized fault detection method is evaluated using online time-domain simulation studies on a microgrid test system. The results corroborate the reliability of the fault detection scheme when tested under various fault cases (fault types, locations, and impedances) and non-fault cases during both grid-tied and islanded operation modes.

100% microgrid↗

DOE OSTI2024

SVM-Based Synchronized Fault Detection for 100% Renewable Microgrids: Preprint

100% microgrid↗