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DOE OSTI2018

An ergodic approach to polarization in eRHIC electron storage ring

Electron polarization in a storage ring is subject to two long term effects: Sokolov-Ternov polarization and depolarization by diffusion, which over a long time scale lead to an equilibrium state. Simulation-wise, this can be highly CPU time and memory consuming. Simulations aimed at determining optimal ring storage energy in an electron-ion collider use to track thousand particle bunches, for a long time - yet still short compared to depolarization time scales, due to HPC limitations. Based on considerations of ergodicity of electron bunch dynamics in the presence of synchrotron radiation, tracking a single particle instead is investigated. This allows substantial saving in teh required HPC volume, “CPU-time×Memory-allocation”. The concept is illustrated with polarization lifetime and equilibrium polarization simulations at the eRHIC electron-ion collider.

43 PARTICLE ACCELERATORS↗

DOE OSTI2016

Concurrent Monte Carlo transport and fluence optimization with fluence adjusting scalable transport Monte Carlo

Purpose: The future of radiation therapy will require advanced inverse planning solutions to support single-arc, multiple-arc, and “4π” delivery modes, which present unique challenges in finding an optimal treatment plan over a vast search space, while still preserving dosimetric accuracy. The successful clinical implementation of such methods would benefit from Monte Carlo (MC) based dose calculation methods, which can offer improvements in dosimetric accuracy when compared to deterministic methods. The standard method for MC based treatment planning optimization leverages the accuracy of the MC dose calculation and efficiency of well-developed optimization methods, by precalculating the fluence to dose relationship within a patient with MC methods and subsequently optimizing the fluence weights. However, the sequential nature of this implementation is computationally time consuming and memory intensive. Methods to reduce the overhead of the MC precalculation have been explored in the past, demonstrating promising reductions of computational time overhead, but with limited impact on the memory overhead due to the sequential nature of the dose calculation and fluence optimization. The authors propose an entirely new form of “concurrent” Monte Carlo treat plan optimization: a platform which optimizes the fluence during the dose calculation, reduces wasted computation time being spent on beamlets that weakly contribute to the final dose distribution, and requires only a low memory footprint to function. In this initial investigation, the authors explore the key theoretical and practical considerations of optimizing fluence in such a manner. Methods: The authors present a novel derivation and implementation of a gradient descent algorithm that allows for optimization during MC particle transport, based on highly stochastic information generated through particle transport of very few histories. A gradient rescaling and renormalization algorithm, and the concept of momentum from stochastic gradient descent were used to address obstacles unique to performing gradient descent fluence optimization during MC particle transport. The authors have applied their method to two simple geometrical phantoms, and one clinical patient geometry to examine the capability of this platform to generate conformal plans as well as assess its computational scaling and efficiency, respectively. Results: The authors obtain a reduction of at least 50% in total histories transported in their investigation compared to a theoretical unweighted beamlet calculation and subsequent fluence optimization method, and observe a roughly fixed optimization time overhead consisting of ∼10% of the total computation time in all cases. Finally, the authors demonstrate a negligible increase in memory overhead of ∼7–8 MB to allow for optimization of a clinical patient geometry surrounded by 36 beams using their platform. Conclusions: This study demonstrates a fluence optimization approach, which could significantly improve the development of next generation radiation therapy solutions while incurring minimal additional computational overhead.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Extending Skel to Support the Development and Optimization of Next Generation I/O Systems

As the memory and storage hierarchy get deeper and more complex, it is important to have new benchmarks and evaluation tools that allow us to explore the emerging middleware solutions to use this hierarchy. Skel is a tool aimed at automating and refining this process of studying HPC I/O performance. It works by generating application I/O kernel/benchmarks as determined by a domain-specific model. This paper provides some techniques for extending Skel to address new situations and to answer new research questions. For example, we document use cases as diverse as using Skel to troubleshoot I/O performance issues for remote users, refining an I/O system model, and facilitating the development and testing of a mechanism for runtime monitoring and performance analytics. We also discuss data oriented extensions to Skel to support the study of compression techniques for Exascale scientific data management.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Tuning resistance states by thickness control in an electroforming-free nanometallic complementary resistance random access memory

Tuning low resistance state is crucial for resistance random access memory (RRAM) that aims to achieve optimal read margin and design flexibility. By back-to-back stacking two nanometallic bipolar RRAMs with different thickness into a complementary structure, we have found that its low resistance can be reliably tuned over several orders of magnitude. Such high tunability originates from the exponential thickness dependence of the high resistance state of nanometallic RRAM, in which electron wave localization in a random network gives rise to the unique scaling behavior. The complementary nanometallic RRAM provides electroforming-free, multi-resistance-state, sub-100 ns switching capability with advantageous characteristics for memory arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Stan : A Probabilistic Programming Language

Stan is a probabilistic programming language for specifying statistical models. A Stan program imperatively defines a log probability function over parameters conditioned on specified data and constants. As of version 2.14.0, Stan provides full Bayesian inference for continuous-variable models through Markov chain Monte Carlo methods such as the No-U-Turn sampler, an adaptive form of Hamiltonian Monte Carlo sampling. Penalized maximum likelihood estimates are calculated using optimization methods such as the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm. Stan is also a platform for computing log densities and their gradients and Hessians, which can be used in alternative algorithms such as variational Bayes, expectation propagation, and marginal inference using approximate integration. To this end, Stan is set up so that the densities, gradients, and Hessians, along with intermediate quantities of the algorithm such as acceptance probabilities, are easily accessible. Stan can also be called from the command line using the cmdstan package, through R using the rstan package, and through Python using the pystan package. All three interfaces support sampling and optimization-based inference with diagnostics and posterior analysis. rstan and pystan also provide access to log probabilities, gradients, Hessians, parameter transforms, and specialized plotting.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Path planning during combustion mode switch

Systems and methods are provided for transitioning between a first combustion mode and a second combustion mode in an internal combustion engine. A current operating point of the engine is identified and a target operating point for the internal combustion engine in the second combustion mode is also determined. A predefined optimized transition operating point is selected from memory. While operating in the first combustion mode, one or more engine actuator settings are adjusted to cause the operating point of the internal combustion engine to approach the selected optimized transition operating point. When the engine is operating at the selected optimized transition operating point, the combustion mode is switched from the first combustion mode to the second combustion mode. While operating in the second combustion mode, one or more engine actuator settings are adjusted to cause the operating point of the internal combustion to approach the target operating point.

42 ENGINEERING↗

DOE OSTI2022

Development and assessment of prognosis digital twin in a NAMAC system

The nearly autonomous management and control (NAMAC) system is a comprehensive control system to assist plant operations by furnishing control recommendations to operators. Prognosis digital twin (DT-P) is a critical component in NAMAC for predicting action effects and supporting NAMAC decision-making during normal and accident scenarios. To quantifying and reducing uncertainty of machine-learning-based DT-Ps in multi-step predictions, this work investigates and derives insights from the application of three techniques for optimizing the performance of DT-P by long short-term memory recurrent neural networks, including manual search, sequential model-based optimization, and physics-guided machine learning. Finally, sequential model-based optimization and physics-guide machine learning result in smallest errors when the predicting transients are similar to the training data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Solving a trillion unknowns per second with HPGMG on Sunway TaihuLight

Benchmarks for supercomputers are important tools, not only for evaluating and ranking modern supercomputers, but also for providing hints for future architecture design. As a new benchmark, HPGMG (high performance geometric multigrid) solves a linear equation set with a full geometric multi-grid algorithm. It involves computation on different scales, data movement with various volumes, global communication and neighbor communication with both large and small messages, etc., and is more correlated to real world applications than traditional benchmarks such as LINPACK. Therefore, it is desirable to examine how well HPGMG can perform on leadership supercomputers such as Sunway Taihulight. Sunway Taihulight, the No. 1 supercomputer in the Top 500 list from June 2016 to June 2018, which uses a specially designed many-core architecture SW26010, is of great interest to the community of high performance computing. With careful analysis and code design, we came up with an efficient implementation of HPGMG on SW26010 processors. We not only employed traditional optimization techniques such as 2.5D partitioning, double buffering, and collective data load, but also introduced a micro-benchmark to help with the choice of optimization direction and parameter tuning. Another contribution is that we proposed a new procedure for the major operations, by granulating and reordering the smooth function and the ghost exchange operation, leading to reduced memory copy and accelerated communication process. Our optimized implementation of HPGMG on Sunway TaihuLight achieved a ground-breaking performance of 1.036 × 10 12 Degrees of Freedom per second at the finest level, which is No. 1 on the HPGMG list of Nov 2017.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Interactions Enhance Ramp Reversal Memory in Locally Phase Separated Materials

The ramp-reversal memory (RRM) effect in metal–insulator transition metal oxides (TMOs), a non-volatile resistance change induced by repeated temperature cycling, has attracted considerable interest in neuromorphic computing and non-volatile memory devices. Our previous defect motion model successfully explained RRM in vanadium dioxide (VO 2 ), capturing observed critical temperature shifts and memory accumulation throughout the sample. However, this approach lacked interactions between metallic and insulating domains. Here, we extend our model by combining a correlated Random Field Ising Model with defect diffusion-segregation, enabling accurate hysteresis modeling while predicting the relationship between RRM and domain interactions. Our simulations demonstrate that the maximum RRM occurs when the turnaround temperature approaches the inflection point. This peak in RRM vs. turnaround temperature is consistent with prior transport measurements, as well as our own optical measurements reported here. Significantly, we find that increasing nearest-neighbor interactions enhances the maximum memory effect, thus providing a clear mechanism for optimizing RRM performance. Since our model employs minimal assumptions, we predict that RRM should be a widespread phenomenon in materials exhibiting patterned phase coexistence of electronic domains. This work not only advances fundamental understanding of memory behavior in TMOs but also establishes a much-needed theoretical framework for optimizing device applications.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Efficient Machine Learning Approach for Optimizing Scientific Computing Applications on Emerging HPC Architectures

Efficient parallel implementations of scientific applications on multi-core CPUs with accelerators such as GPUs and Xeon Phis is challenging. This requires - exploiting the data parallel architecture of the accelerator along with the vector pipelines of modern x86 CPU architectures, load balancing, and efficient memory transfer between different devices. It is relatively easy to meet these requirements for highly structured scientific applications. In contrast, a number of scientific and engineering applications are unstructured. Getting performance on accelerators for these applications is extremely challenging because many of these applications employ irregular algorithms which exhibit data-dependent control-ow and irregular memory accesses. Furthermore, these applications are often iterative with dependency between steps, and thus making it hard to parallelize across steps. As a result, parallelism in these applications is often limited to a single step. Numerical simulation of charged particles beam dynamics is one such application where the distribution of work and memory access pattern at each time step is irregular. Applications with these properties tend to present significant branch and memory divergence, load imbalance between different processor cores, and poor compute and memory utilization. Prior research on parallelizing such irregular applications have been focused around optimizing the irregular, data-dependent memory accesses and control-ow during a single step of the application independent of the other steps, with the assumption that these patterns are completely unpredictable. We observed that the structure of computation leading to control-ow divergence and irregular memory accesses in one step is similar to that in the next step. It is possible to predict this structure in the current step by observing the computation structure of previous steps. In this dissertation, we present novel machine learning based optimization techniques to address the parallel implementation challenges of such irregular applications on different HPC architectures. In particular, we use supervised learning to predict the computation structure and use it to address the control-ow and memory access irregularities in the parallel implementation of such applications on GPUs, Xeon Phis, and heterogeneous architectures composed of multi-core CPUs with GPUs or Xeon Phis. We use numerical simulation of charged particles beam dynamics simulation as a motivating example throughout the dissertation to present our new approach, though they should be equally applicable to a wide range of irregular applications. The machine learning approach presented here use predictive analytics and forecasting techniques to adaptively model and track the irregular memory access pattern at each time step of the simulation to anticipate the future memory access pattern. Access pattern forecasts can then be used to formulate optimization decisions during application execution which improves the performance of the application at a future time step based on the observations from earlier time steps. In heterogeneous architectures, forecasts can also be used to improve the memory performance and resource utilization of all the processing units to deliver a good aggregate performance. We used these optimization techniques and anticipation strategy to design a cache-aware, memory efficient parallel algorithm to address the irregularities in the parallel implementation of charged particles beam dynamics simulation on different HPC architectures. Experimental result using a diverse mix of HPC architectures shows that our approach in using anticipation strategy is effective in maximizing data reuse, ensuring workload balance, minimizing branch and memory divergence, and in improving resource utilization.

Arumugam, Kamesh↗

DOE OSTI2024

Efficient Parallelization of Irregular Applications on GPU Architectures

With the enlarging computation capacity of general Graphics Processing Units (GPUs), leveraging GPUs to accelerate parallel applications has become a critical topic in academia and industry. However, a wide range of irregular applications with the computation-/memory-intensive nature cannot easily achieve high GPU utilization. The challenges mainly involve the following aspects: first, data dependence leads to coarse-grained kernel and inefficient parallelism; second, heavy GPU memory usage may cause frequent memory evictions and extra overhead of I/O; third, specific computation patterns produce memory redundancies; last, workload balance and data reusability conjunctly benefit the overall performance, but there may exist a dynamic trade-off between them. Targeting these challenges, this dissertation proposes multiple optimizations to accelerate two real-world applications: many-body correlation functions to simulate nuclear physics in a large-scale scientific system; the other is the eALS-based matrix factorization recommendation system. To accelerate the calculations of many-body correlation functions, this dissertation presents three frameworks in GPU memory management and multi-GPU scheduling. Firstly, an optimized systematic GPU memory management framework, MemHC, utilizes a series of new memory reduction designs in GPU memory allocation, CPU/GPU communications, and GPU memory oversubscription. Secondly, an enhanced multi-GPU scheduling framework, MICCO, particularly by taking both data dimension (e.g., data reuse and data eviction) and computation dimension into account. MICCO designs a heuristic scheduling algorithm and a machine learning-based regression model to generate the optimal settings of a proposed new concept to manage the trade-off. Thirdly, a locality-aware multi-GPU scheduling framework. This scheduler leverages pipeline batch generation with a looking-ahead strategy by building local dependency graphs for memory transfer reduction and better data reuse, achieving up to 79.92% memory cost reduction and 1.67x speedup. To parallelize the eALS-based recommendation system, this dissertation proposes an efficient CPU/GPU heterogeneous recommendation system, HEALS. HEALS employs newly designed architecture-adaptive data formats to achieve load balance and good data locality on CPU and GPU. To mitigate the data dependence, HEALS presents a CPU/GPU collaboration model for both task parallelism and data parallelism with multiple kernel computation optimizations. In summary, this dissertation efficiently accelerates two typical irregular applications on GPUs by building four frameworks, including CPU/GPU collaboration, GPU memory management, and multi-GPU scheduling.

Wang, Qihan↗

DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Unveiling the nature of Ga-based chalcogenides for electrical switching selectors

Three-dimensional phase-change memory with stackable crossbar architecture is a promising technology to meet the urgent demands for high-density storage and rapid information processing in the era of explosive data growth. The performance depends strongly on the properties of ovonic threshold switching (OTS) selectors, which control the on/off states of memory units. Amorphous GaS serves as an outstanding OTS material, distinguished by its sizable mobility gap and high crystallization temperature, while the underlying mechanism continues to be inadequately comprehended. Here, in this work, we systematically studied the structural and electronic properties of amorphous Ga-X (X = S/Se/Te) using first-principles calculations. The results show that Ga atoms adopt tetrahedral motifs, while S/Se/Te atoms predominantly exhibit the structure of a distorted triangular pyramid. This structural arrangement is ascribed to the substantial dative bonds formed by the lone-pair electrons of the anions and the vacant sp3 orbitals around Ga atoms. Large mobility gaps (e.g., GaS: 2.43 eV, GaSe: 1.76 eV, GaTe: 1.26 eV) and distinct mid-gap states (e.g., ∼0.66 eV above valence band tail) ensure that these three chalcogenide glasses can be switched on under an external electric field while effectively suppressing leakage current without a bias, and the defect electronic states originate from short, robust Ga-Ga bonds due to the formation of distorted chain-like local structures. Our research elucidates the mechanisms of amorphous Ga-X as OTS materials, enriching the spectrum of electrical switching selectors by incorporating III-VI chalcogenides. This inclusion offers novel opportunities for the refinement and optimization of high-density integrated memory systems.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A Step towards Energy Efficient Computing: Redesigning a Hydrodynamic Application on CPU-GPU, In: 2014 IEEE 28th International Parallel and Distributed Processing Symposium

Power and energy consumption are becoming an increasing concern in high performance computing. Compared to multi-core CPUs, GPUs have a much better performance per watt. In this paper we discuss efforts to redesign the most computation intensive parts of BLAST, an application that solves the equations for compressible hydrodynamics with high order finite elements, using GPUs BLAST, Dobrev. In order to exploit the hardware parallelism of GPUs and achieve high performance, we implemented custom linear algebra kernels. We intensively optimized our CUDA kernels by exploiting the memory hierarchy, which exceed the vendor's library routines substantially in performance. We proposed an auto tuning technique to adapt our CUDA kernels to the orders of the finite element method. Compared to a previous base implementation, our redesign and optimization lowered the energy consumption of the GPU in two aspects: 60% less time to solution and 10% less power required. Compared to the CPU-only solution, our GPU accelerated BLAST obtained a 2.5× overall speedup and 1.42× energy efficiency (green up) using 4th order (Q_4) finite elements, and a 1.9× speedup and 1.27× green up using 2nd order (Q2) finite elements.

Computer Science↗

DOE OSTI2017

A historical survey of algorithms and hardware architectures for neural-inspired and neuromorphic computing applications

In this study, biological neural networks continue to inspire new developments in algorithms and microelectronic hardware to solve challenging data processing and classification problems. Here in this research, we survey the history of neural-inspired and neuromorphic computing in order to examine the complex and intertwined trajectories of the mathematical theory and hardware developed in this field. Early research focused on adapting existing hardware to emulate the pattern recognition capabilities of living organisms. Contributions from psychologists, mathematicians, engineers, neuroscientists, and other professions were crucial to maturing the field from narrowly-tailored demonstrations to more generalizable systems capable of addressing difficult problem classes such as object detection and speech recognition. Algorithms that leverage fundamental principles found in neuroscience such as hierarchical structure, temporal integration, and robustness to error have been developed, and some of these approaches are achieving world-leading performance on particular data classification tasks. Additionally, novel microelectronic hardware is being developed to perform logic and to serve as memory in neuromorphic computing systems with optimized system integration and improved energy efficiency. Key to such advancements was the incorporation of new discoveries in neuroscience research, the transition away from strict structural replication and towards the functional replication of neural systems, and the use of mathematical theory frameworks to guide algorithm and hardware developments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Stabilized quasi-Newton optimization of noisy potential energy surfaces

Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

A Limited-Memory Multiple Shooting Method for Weakly Constrained Variational Data Assimilation

Maximum-likelihood-based state estimation for dynamical systems with model error raises computational challenges in memory usage due to the much larger number of free variables when compared to the perfect model case. To address this challenge, we present a limited-memory method for maximum-likelihood-based estimation of state space models. We reduce the memory storage requirements by expressing the optimal states as a function of checkpoints bounding a shooting interval. All states can then be recomputed as needed from a recursion stemming from the optimality conditions. The matching of states at checkpoints is imposed, in a multiple shooting fashion, as constraints on the optimization problem, which is solved with an augmented Lagrangian method. We prove that for nonlinear systems under certain assumptions the condition number of the Hessian matrix of the augmented Lagrangian function is bounded above with respect to the number of shooting intervals. Hence the method is stable for increasing time horizon. The assumptions include satisfying the observability conditions of the linearized system on a shooting interval. We also propose a recursion-based gradient evaluation algorithm for computing the gradient, which in turn allows the algorithm to proceed by storing at any time only the checkpoints and the states on a shooting interval. We demonstrate our findings with simulations in different regimes for Burgers' equation.

Xu, Wanting↗

DOE OSTI2015

DESTINY

DESTINY is a comprehensive tool for modeling 3D and 2D cache designs using SRAM,embedded DRAM (eDRAM), spin transfer torque RAM (STT-RAM), resistive RAM (ReRAM), and phase change RAM (PCN). In its purpose, it is similar to CACTI, CACTI-3DD or NVSim. DESTINY is very useful for performing design-space exploration across several dimensions, such as optimizing for a target (e.g. latency, area or energy-delay product) for agiven memory technology, choosing the suitable memory technology or fabrication method (i.e. 2D v/s 3D) for a given optimization target, etc. DESTINY has been validated against several cache prototypes. DESTINY is expected to boost studies of next-generation memory architectures used in systems ranging from mobile devices to extreme-scale supercomputers.

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