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Multi-axial real-time hybrid simulation (maRTHS) uses multiple hydraulic actuators to apply loads and deform experimental substructures, enacting bothtranslationalandrotationalmotion. This allows for an increased level of realism in seismic testing. However, this also demands the implementation of multiple-input, multiple-output control strategies with complex nonlinear behaviors. To realize true real-time hybrid simulation at the necessary sub-millisecond timescales, computational platforms will need to support these complexities at scale, while still providing deadline assurance. This paper presents initial work towards supporting (and is influenced by the need for) envisioned larger-scale future experiments based on the current maRTHS benchmark: it discusses aspects of hardware, operating system kernels, runtime middleware, and scheduling theory that may be leveraged or developed to meet those goals. This work aims to create new concurrency platforms capable of managing task scheduling and adaptive event handling for computationally intensive numerical simulation and control models like those for the maRTHS benchmark problem. These should support real-time behavior at millisecond timescales, even for large complex structures with thousands of degrees of freedom. Temporal guarantees should be maintained across behavioral and computational mode changes, e.g., linear to nonlinear control. Pursuant to this goal, preliminary scalability analysis is conducted towards designing future maRTHS experiments. The results demonstrate that the increased capabilities of modern hardware architectures are able to handle larger finite element models compared to prior work, while imposing the same latency constraints. However, the results also illustrate a subtle challenge: with larger numbers of CPU cores, thread coordination incurs more overhead. These results provide insight into the computational requirements to support envisioned future experiments that will take the maRTHS benchmark problem to nine stories and beyond in scale. In particular, this paper (1) re-evaluates scalability of prior work on current platform hardware, and (2) assesses the resource demands of a basic smaller scale model from which to gauge the projected scalability of the new maRTHS benchmark as ever larger and more complex models are integrated within it.
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Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Abstract This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green’s function based many-body perturbation theory, wave-function based and stochastic ES approaches, relativistic effects and semiempirical ES theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the ES, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for ES based modeling from the vantage point of industry environments. Overall, the field of ES software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.
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- PAR ID:
- 10555314
- Author(s) / Creator(s):
- ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; more »
- Publisher / Repository:
- IOP Publishing
- Date Published:
- Journal Name:
- Electronic Structure
- Volume:
- 6
- Issue:
- 4
- ISSN:
- 2516-1075
- Format(s):
- Medium: X Size: Article No. 042501
- Size(s):
- Article No. 042501
- Sponsoring Org:
- National Science Foundation
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