Готові списки джерел за темами / Computational modeling workflow

Добірка наукової літератури з теми "Computational modeling workflow"

Автор: Grafiati
Опубліковано: 20 червня 2021
Оновлено: 13 лютого 2022

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Статті в журналах з теми "Computational modeling workflow":

1

Deelman, Ewa, Christopher Carothers, Anirban Mandal, Brian Tierney, Jeffrey S. Vetter, Ilya Baldin, Claris Castillo, et al. "PANORAMA: An approach to performance modeling and diagnosis of extreme-scale workflows." International Journal of High Performance Computing Applications 31, no. 1 (July 27, 2016): 4–18. http://dx.doi.org/10.1177/1094342015594515.

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Computational science is well established as the third pillar of scientific discovery and is on par with experimentation and theory. However, as we move closer toward the ability to execute exascale calculations and process the ensuing extreme-scale amounts of data produced by both experiments and computations alike, the complexity of managing the compute and data analysis tasks has grown beyond the capabilities of domain scientists. Thus, workflow management systems are absolutely necessary to ensure current and future scientific discoveries. A key research question for these workflow management systems concerns the performance optimization of complex calculation and data analysis tasks. The central contribution of this article is a description of the PANORAMA approach for modeling and diagnosing the run-time performance of complex scientific workflows. This approach integrates extreme-scale systems testbed experimentation, structured analytical modeling, and parallel systems simulation into a comprehensive workflow framework called Pegasus for understanding and improving the overall performance of complex scientific workflows.
2

Ackerman, Aidan, Jonathan Cave, Chien-Yu Lin, and Kyle Stillwell. "Computational modeling for climate change: Simulating and visualizing a resilient landscape architecture design approach." International Journal of Architectural Computing 17, no. 2 (May 16, 2019): 125–47. http://dx.doi.org/10.1177/1478077119849659.

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Coastlines are changing, wildfires are raging, cities are getting hotter, and spatial designers are charged with the task of designing to mitigate these unknowns. This research examines computational digital workflows to understand and alleviate the impacts of climate change on urban landscapes. The methodology includes two separate simulation and visualization workflows. The first workflow uses an animated particle fluid simulator in combination with geographic information systems data, Photoshop software, and three-dimensional modeling and animation software to simulate erosion and sedimentation patterns, coastal inundation, and sea level rise. The second workflow integrates building information modeling data, computational fluid dynamics simulators, and parameters from EnergyPlus and Landsat to produce typologies and strategies for mitigating urban heat island effects. The effectiveness of these workflows is demonstrated by inserting design prototypes into modeled environments to visualize their success or failure. The result of these efforts is a suite of workflows which have the potential to vastly improve the efficacy with which architects and landscape architects use existing data to address the urgency of climate change.
3

Bicer, Tekin, Dogˇa Gürsoy, Rajkumar Kettimuthu, Francesco De Carlo, and Ian T. Foster. "Optimization of tomographic reconstruction workflows on geographically distributed resources." Journal of Synchrotron Radiation 23, no. 4 (June 15, 2016): 997–1005. http://dx.doi.org/10.1107/s1600577516007980.

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New technological advancements in synchrotron light sources enable data acquisitions at unprecedented levels. This emergent trend affects not only the size of the generated data but also the need for larger computational resources. Although beamline scientists and users have access to local computational resources, these are typically limited and can result in extended execution times. Applications that are based on iterative processing as in tomographic reconstruction methods require high-performance compute clusters for timely analysis of data. Here, time-sensitive analysis and processing of Advanced Photon Source data on geographically distributed resources are focused on. Two main challenges are considered: (i) modeling of the performance of tomographic reconstruction workflows and (ii) transparent execution of these workflows on distributed resources. For the former, three main stages are considered: (i)data transferbetween storage and computational resources, (i)wait/queuetime of reconstruction jobs at compute resources, and (iii)computationof reconstruction tasks. These performance models allow evaluation and estimation of the execution time of any given iterative tomographic reconstruction workflow that runs on geographically distributed resources. For the latter challenge, a workflow management system is built, which can automate the execution of workflows and minimize the user interaction with the underlying infrastructure. The system utilizesGlobusto perform secure and efficient data transfer operations. The proposed models and the workflow management system are evaluated by using three high-performance computing and two storage resources, all of which are geographically distributed. Workflows were created with different computational requirements using two compute-intensive tomographic reconstruction algorithms. Experimental evaluation shows that the proposed models and system can be used for selecting the optimum resources, which in turn can provide up to 3.13× speedup (on experimented resources). Moreover, the error rates of the models range between 2.1 and 23.3% (considering workflow execution times), where the accuracy of the model estimations increases with higher computational demands in reconstruction tasks.
4

Cuda, G., P. Veltri, and M. Cannataro. "Modeling and Designing a Proteomics Application on PROTEUS." Methods of Information in Medicine 44, no. 02 (2005): 221–26. http://dx.doi.org/10.1055/s-0038-1633951.

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Summary Objectives: Biomedical applications, such as analysis and management of mass spectrometry proteomics experiments, involve heterogeneous platforms and knowledge, massive data sets, and complex algorithms. Main requirements of such applications are semantic modeling of the experiments and data analysis, as well as high performance computational platforms. In this paper we propose a software platform allowing to model and execute biomedical applications on the Grid. Methods: Computational Grids offer the required computational power, whereas ontologies and workflow help to face the heterogeneity of biomedical applications. In this paper we propose the use of domain ontologies and workflow techniques for modeling biomedical applications, whereas Grid middleware is responsible for high performance execution. As a case study, the modeling of a proteomics experiment is discussed. Results: The main result is the design and first use of PROTEUS, a Grid-based problem-solving environment for biomedical and bioinformatics applications. Conclusion: To manage the complexity of biomedical experiments, ontologies help to model applications and to identify appropriate data and algorithms, workflow techniques allow to combine the elements of such applications in a systematic way. Finally, translation of workflow into execution plans allows the exploitation of the computational power of Grids. Along this direction, in this paper we present PROTEUS discussing a real case study in the proteomics domain.
5

Vu, Phuong Thanh, Chuen-Fa Ni, Wei-Ci Li, I.-Hsien Lee, and Chi-Ping Lin. "Particle-Based Workflow for Modeling Uncertainty of Reactive Transport in 3D Discrete Fracture Networks." Water 11, no. 12 (November 27, 2019): 2502. http://dx.doi.org/10.3390/w11122502.

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Fractures are major flow paths for solute transport in fractured rocks. Conducting numerical simulations of reactive transport in fractured rocks is a challenging task because of complex fracture connections and the associated nonuniform flows and chemical reactions. The study presents a computational workflow that can approximately simulate flow and reactive transport in complex fractured media. The workflow involves a series of computational processes. Specifically, the workflow employs a simple particle tracking (PT) algorithm to track flow paths in complex 3D discrete fracture networks (DFNs). The PHREEQC chemical reaction model is then used to simulate the reactive transport along particle traces. The study illustrates the developed workflow with three numerical examples, including a case with a simple fracture connection and two cases with a complex fracture network system. Results show that the integration processes in the workflow successfully model the tetrachloroethylene (PCE) and trichloroethylene (TCE) degradation and transport along particle traces in complex DFNs. The statistics of concentration along particle traces enables the estimations of uncertainty induced by the fracture structures in DFNs. The types of source contaminants can lead to slight variations of particle traces and influence the long term reactive transport. The concentration uncertainty can propagate from parent to daughter compounds and accumulate along with the transport processes.
6

Subramanian, Govindan, and Shashidhar N. Rao. "An integrated computational workflow for efficient and quantitative modeling of renin inhibitors." Bioorganic & Medicinal Chemistry 20, no. 2 (January 2012): 851–58. http://dx.doi.org/10.1016/j.bmc.2011.11.063.

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7

Et. al., R. Divya Mounika,. "A Benchmarking application on Workload and Performance forecasting of micro services." Turkish Journal of Computer and Mathematics Education (TURCOMAT) 12, no. 2 (April 10, 2021): 3232–38. http://dx.doi.org/10.17762/turcomat.v12i2.2381.

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Micro services are increasingly understood as the ideal architectural framework for building large cloud applications within and beyond organizational boundaries. These micro services architectures scale up the application, but are expensive to work on, so pay attention to workflow planning and workflow planning. However, this issue is not very clear. In this work, we are developing independent micro services workflows suitable for modeling and prediction methods and designing three-step game models for based applications. Solved the problem of designing micro services based applications to reduce end-to-end delays under user-specific limitations (MAWS-BC) and recommended micro services routing algorithms. The design process and estimation methods are improved and adequate. The experimental results produced by a well-known micro service bank cover a wide variety of statistical analyzes and the production utility of graphic design is shown by a large comparison copy compared to current algorithms.
8

Schoder, Stefan, Clemens Junger, and Manfred Kaltenbacher. "Computational aeroacoustics of the EAA benchmark case of an axial fan." Acta Acustica 4, no. 5 (2020): 22. http://dx.doi.org/10.1051/aacus/2020021.

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This contribution benchmarks the aeroacoustic workflow of the perturbed convective wave equation and the Ffowcs Williams and Hawkings analogy in Farassat’s 1A version for a low-pressure axial fan. Thereby, we focus on the turbulence modeling of the flow simulation and mesh convergence concerning the complete aeroacoustic workflow. During the validation, good agreement has been found with the efficiency, the wall pressure sensor signals, and the mean velocity profiles in the duct. The analysis of the source term structures shows a strong correlation to the sound pressure spectrum. Finally, both acoustic sound propagation models are compared to the measured sound field data.
9

Pinomaa, Tatu, Ivan Yashchuk, Matti Lindroos, Tom Andersson, Nikolas Provatas, and Anssi Laukkanen. "Process-Structure-Properties-Performance Modeling for Selective Laser Melting." Metals 9, no. 11 (October 24, 2019): 1138. http://dx.doi.org/10.3390/met9111138.

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Selective laser melting (SLM) is a promising manufacturing technique where the part design, from performance and properties process control and alloying, can be accelerated with integrated computational materials engineering (ICME). This paper demonstrates a process-structure-properties-performance modeling framework for SLM. For powder-bed scale melt pool modeling, we present a diffuse-interface multiphase computational fluid dynamics model which couples Navier–Stokes, Cahn–Hilliard, and heat-transfer equations. A computationally efficient large-scale heat-transfer model is used to describe the temperature evolution in larger volumes. Phase field modeling is used to demonstrate how epitaxial growth of Ti-6-4 can be interrupted with inoculants to obtain an equiaxed polycrystalline structure. These structures are enriched with a synthetic lath martensite substructure, and their micromechanical response are investigated with a crystal plasticity model. The fatigue performance of these structures are analyzed, with spherical porelike defects and high-aspect-ratio cracklike defects incorporated, and a cycle-amplitude fatigue graph is produced to quantify the fatigue behavior of the structures. The simulated fatigue life presents trends consistent with the literature in terms of high cycle and low cycle fatigue, and the role of defects in dominating the respective performance of the produced SLM structures. The proposed ICME workflow emphasizes the possibilities arising from the vast design space exploitable with respect to manufacturing systems, powders, respective alloy chemistries, and microstructures. By digitalizing the whole workflow and enabling a thorough and detailed virtual evaluation of the causal relationships, the promise of product-targeted materials and solutions for metal additive manufacturing becomes closer to practical engineering application.
10

Schreier, Franz, Sebastián Gimeno García, Philipp Hochstaffl, and Steffen Städt. "Py4CAtS—PYthon for Computational ATmospheric Spectroscopy." Atmosphere 10, no. 5 (May 10, 2019): 262. http://dx.doi.org/10.3390/atmos10050262.

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Radiation is a key process in the atmosphere. Numerous radiative transfer codes have been developed spanning a large range of wavelengths, complexities, speeds, and accuracies. In the infrared and microwave, line-by-line codes are crucial esp. for modeling and analyzing high-resolution spectroscopic observations. Here we present Py4CAtS—PYthon scripts for Computational ATmospheric Spectroscopy, a Python re-implemen-tation of the Fortran Generic Atmospheric Radiation Line-by-line Code GARLIC, where computationally-intensive code sections use the Numeric/Scientific Python modules for highly optimized array processing. The individual steps of an infrared or microwave radiative transfer computation are implemented in separate scripts (and corresponding functions) to extract lines of relevant molecules in the spectral range of interest, to compute line-by-line cross sections for given pressure(s) and temperature(s), to combine cross sections to absorption coefficients and optical depths, and to integrate along the line-of-sight to transmission and radiance/intensity. Py4CAtS can be used in three ways: in the (Unix/Windows/Mac) console/terminal, inside the (I)Python interpreter, or Jupyter notebook. The basic design of the package, numerical and computational aspects relevant for optimization, and a sketch of the typical workflow are presented. In conclusion, Py4CAtS provides a versatile environment for “interactive” (and batch) line-by-line radiative transfer modeling.
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Статті в журналах

Дисертації з теми "Computational modeling workflow":

1

Deokar, Amit Vijay. "A Computational Framework for Designing Interleaved Workflow and Groupware Tasks in Organizational Processes." Diss., The University of Arizona, 2006. http://hdl.handle.net/10150/195647.

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Most organizations have traditionally been organized by function, and most coordination is intrafunctional rather than interfunctional. However, many organizations are finding that they must also manage processes - such as order fulfillment, new product development, and interorganizational supply chain management - that span their separate functional units and that integrate their activities with those of other organizations. These processes are essential to the well-being of organizations in a dynamic competitive environment.In response to this, organizations are deploying large-scale enterprise information systems in order to support operational, tactical, and strategic decision making, along with information management. However, deployment of such information systems has not realized the requisite benefits due to issues such as lack of interoperability among applications due to technological evolution, constant changes to the business processes, evolving organizational structures, inherent complexity in management of distributed knowledge and resources.To ameliorate such issues, a recent technological trend is the adoption of support tools such as Workflow Management Systems (WFMS) and groupware to support coordination between individual and group knowledge worker activities respectively. While WFMSs mostly deal with tasks involving very structured information, groupware tools deal with tasks involving unstructured information. Due to these differences, such tools are used in a fragmented manner, causing information loss. The overall guiding design principles that can be used by such process support systems are minimal, resulting in costly overheads for organizations.This dissertation deals with the problems highlighted above from a organizational process design standpoint. The goal of the dissertation is to provide process designers with guidelines and tools that can assist them in modeling flexible and adaptable processes. The following two research questions are central to the work described in this dissertation: (1) How can organizational processes be designed to be flexible andadaptable in dynamic environments? (2) How can collaborative activities be designed to facilitate integration with individual activities in organizational processes?In this regard, this dissertation reports on the development of a conceptual framework to support design of organizational processes considering both individual and collaboration tasks in a unified manner. A business process is modeled as a problem solving mechanism consisting of a series of steps (also termed as process model, process definition or plan), each of which may be an individual or group activity. The task of designing business processes is considered as the development of an effective plan to solve a business process problem by searching the design space. We employ declarative formalisms from recent advances in Artificial Intelligence (AI) planning to support the task of process design. Similarly, we build on research in the field of Collaboration Engineering (CE), to propose an approach for collaborative task design. The feasibility and benefits of the approach are evaluated by prototyping intelligent build time tools for process design, and utilizing the same in the design of processes such as loan processing, and new drug discovery.
2

Joerger, Guillaume. "Multiscale modeling and event tracking wireless technologies to improve efficiency and safety of the surgical flow in an OR suite." Thesis, La Rochelle, 2017. http://www.theses.fr/2017LAROS009/document.

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Améliorer la gestion et l’organisation des blocs opératoires est une tâche critique dans les hôpitaux modernes, principalement à cause de la diversité et l’urgence des activités impliquées. Contrairement à l’aviation civile, qui a su optimiser organisation et sécurité, le management de bloc opératoire est plus délicat. Le travail ici présenté abouti au développement et à l’installation de nouvelles technologies assistées par ordinateur résolvant les problèmes quotidiens des blocs opératoires. La plupart des systèmes existants modélisent le flux chirurgical et sont utilisés seulement pour planifier. Ils sont basés sur des procédés stochastiques, n’ayant pas accès à des données sûres. Nous proposons une structure utilisant un modèle multi-agent qui comprend tous les éléments indispensables à une gestion efficace et au maintien de la sécurité dans les blocs opératoires, allant des compétences communicationnelles du staff, au temps nécessaire à la mise en place du service de nettoyage. Nous pensons que la multiplicité des ressources humaines engagées dans cette structure cause des difficultés dans les blocs opératoires et doit être prise en compte dans le modèle. En parallèle, nous avons construit un modèle mathématique de flux d’air entre les blocs opératoires pour suivre et simuler la qualité de l’environnement de travail. Trois points sont nécessaires pour la construction et le bon fonctionnement d’un ensemble de bloc opératoire : 1) avoir accès au statut du système en temps réel grâce au placement de capteurs 2) la construction de modèles multi-échelles qui lient tous les éléments impliqués et leurs infrastructures 3) une analyse minutieuse de la population de patients, du comportement des employés et des conditions environnementales. Nous avons développé un système robuste et invisible qui permet le suivi et la détection automatique d’événements dans les blocs. Avec ce système nous pouvons suivre l’activité à la porte d’entrée des blocs, puis l’avancement en temps réel de la chirurgie et enfin l’état général du bloc. Un modèle de simulation numérique de mécanique des fluides de plusieurs blocs opératoires est utilisé pour suivre la dispersion de fumée chirurgicale toxique, ainsi qu’un modèle multi-domaine qui évalue les risques de propagation de maladie nosocomiale entre les blocs. La combinaison de ces trois aspects amène une nouvelle dimension de sensibilisation à l’environnent des blocs opératoires et donne au staff un système cyber-physique capable de prédire des événements rares impactant la qualité, l’efficacité, la rentabilité et la sécurité dans l’hôpital
Improving operating room management is a constant issue for modern large hospital systems who have to deal with the reality of day to day clinical activity. As opposed to other industrial sectors such as air civil aviation that have mastered the topic of industry organization and safety, progress in surgical flow management has been slower. The goal of the work presented here is to develop and implement technologies that leverage the principles of computational science to the application of OR suite problems. Most of the currently available models of surgical flow are used for planning purposes and are essentially stochastic processes due to uncertainties in the available data. We propose an agent-based model framework that can incorporate all the elements, from communication skills of the staff to the time it takes for the janitorial team to go clean an OR. We believe that human factor is at the center of the difficulty of OR suite management and should be incorporated in the model. In parallel, we use a numerical model of airflow at the OR suite level to monitor and simulate environment conditions inside the OR. We hypothesize that the following three key ingredients will provide the level of accuracy needed to improve OR management : 1) Real time updates of the model with ad hoc sensors of tasks/stages 2) Construction of a multi-scale model that links all key elements of the complex surgical infrastructure 3) Careful analysis of patient population factors, staff behavior, and environment conditions. We have developed a robust and non-obtrusive automatic event tracking system to make our model realistic to clinical conditions. Not only we track traffic through the door and the air quality inside the OR, we can also detect standard events in the surgical process. We propose a computational fluid dynamics model of a part of an OR suite to track dispersion of toxic surgical smoke and build in parallel a multidomain model of potential nosocomial contaminant particles flow in an OR suite. Combining the three models will raise the awareness of the OR suite by bringing to the surgical staff a cyber-physical system capable of prediction of rare events in the workflow and the safety conditions
3

Faber, George. "Designing Design: Exploring Digital Workflows in Architecture." University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427898395.

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4

Balachandran, Libish Kalathil. "Computational workflow management for conceptual design of complex systems : an air-vehicle design perspective." Thesis, Cranfield University, 2007. http://dspace.lib.cranfield.ac.uk/handle/1826/5070.

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The decisions taken during the aircraft conceptual design stage are of paramount importance since these commit up to eighty percent of the product life cycle costs. Thus in order to obtain a sound baseline which can then be passed on to the subsequent design phases, various studies ought to be carried out during this stage. These include trade-off analysis and multidisciplinary optimisation performed on computational processes assembled from hundreds of relatively simple mathematical models describing the underlying physics and other relevant characteristics of the aircraft. However, the growing complexity of aircraft design in recent years has prompted engineers to substitute the conventional algebraic equations with compiled software programs (referred to as models in this thesis) which still retain the mathematical models, but allow for a controlled expansion and manipulation of the computational system. This tendency has posed the research question of how to dynamically assemble and solve a system of non-linear models. In this context, the objective of the present research has been to develop methods which significantly increase the flexibility and efficiency with which the designer is able to operate on large scale computational multidisciplinary systems at the conceptual design stage. In order to achieve this objective a novel computational process modelling method has been developed for generating computational plans for a system of non-linear models. The computational process modelling was subdivided into variable flow modelling, decomposition and sequencing. A novel method named Incidence Matrix Method (IMM) was developed for variable flow modelling, which is the process of identifying the data flow between the models based on a given set of input variables. This method has the advantage of rapidly producing feasible variable flow models, for a system of models with multiple outputs. In addition, criteria were derived for choosing the optimal variable flow model which would lead to faster convergence of the system. Cont/d.
5

Phoshoko, Katlego William. "Density functional tight-binding and cluster expansion studies of lithiated/sodiated silicon anodes for high-energy-density batteries." Thesis, 2020. http://hdl.handle.net/10386/3345.

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Thesis (Ph.D. (Physics)) -- University of Limpopo, 2020
This work presents a computational modelling workflow that uniquely combines several techniques, proposed as a means for studying and designing high-energy-density electrodes for the next-generation of rechargeable batteries within the era of the fourth industrial revolution (4IR). The Self-Consistent Charge Density Functional-based Tight Binding (SCC-DFTB) parameterisation scheme for the Li-Si and Na-Si systems is presented. By using the Li-Si system, a procedure for developing the Slater-Koster based potentials is shown. Using lessons learned from the Li-Si framework, the parameterisation of the Na-Si is reported. The Li-Si SCC-DFTB parameter set has been developed to handle environments that consist of Si-Si, Li-Si and Li-Li interactions; and the Na-Si SCC DFTB parameter set is developed for Na-Na, Na-Si, and Si-Si interactions. Validations and applications of the developed sets are illustrated and discussed. By calculating equilibrium lattice constants, the Li-Si set is shown to be compatible with various phases in the crystalline Li-Si system. The results were generally within a margin of less than 8% difference, with some values such as that of the cubic Li22Si5 being in agreement with experiments to within 1%. The volume expansion of Si as a function of Li insertion was successfully modelled via the Li-Si SCC-DFTB parameter set. It was shown that Si gradually expands in volume from 53.6% for the LiSi phase composed of 50 atm % Li, to 261.57% for Li15Si4 with 78.95 atm % Li, and eventually shoots over 300% for the Li22Si5 phase with the expansion at 316.45%, which agrees with experiments. Furthermore, the ability of the Li-Si SCC-DFTB parameter set to model the mechanical properties of Si is evaluated by calculating the mechanical properties of pristine cubic Si. The parameter set was able to produce the mechanical properties of Si, which agree with experiments to within 6%. The SCC-DFTB parameter set was then used to model the volume expansion of amorphous silicon (a-Si) as a result of lithiation within concentrations ranging from 33 – 50 atm % Li. Consistent with experiments, the a-Si was found to marginally expand in a linear form with increase in Li content. a-Si was observed to exhibit a lower expansion compared to c-Si. Additionally, the structural stability of the amorphous Li-Si alloys was examined, and observations agree with experiments.vi The Na-Si SCC-DFTB parameter set produced equilibrium lattice parameters that agree with experiments to within 4% for reference structures, and the transferability was tested on three Na-Si clathrate compounds (i.e. the Pm-3n Na8Si46, the Cmcm NaSi6 and Fd-3m Na24Si136). By employing the approach used when lithiating Si, the sodiation of crystalline silicon (c-Si) was modelled. It was predicted that c-Si expands by over 400% at 77 atm% Na and shoots above 500% for concentrations exceeding 80 atm% of Na. By comparing how c-Si expands as a result of lithiation to the expansion consequent to sodiation for concentrations ranging from 66.6 – 81.4 atm%, c-Si is shown to be unsuitable for Na-ion batteries. As a test, the ability of the developed Na-Si SCC DFTB parameter set to handle large and complex geometries was shown by modelling the expansion of a-Si at 33 atm% Na. It was deduced that a-Si would be more preferable for Na-ion batteries since at 33 atm% Na, a-Si expanded a lot less than when c-Si was used. Using the Li-Si and the Na-Si SCC-DFTB parameter sets, it was noted that amorphisation appears to lower the magnitude by which Si expands, therefore agreeing with experiments in that amorphous structures are reported to exhibit a buffering effect towards volume expansion. The material space for the Li-Si alloy system is explored through crystal structure predictions conducted via a machine learning powered cluster expansion (CE). Using the FCC and BCC – based parent lattice in the grid search, 12 thermodynamically stable Li-Si alloys were predicted by the genetic algorithm. Viz. the trigonal Li4Si (R-3m), tetragonal Li4Si (I4/m), tetragonal Li3Si (I4/mmm), cubic Li3Si (Fm-3m), monoclinic Li2Si3 (C2/m), trigonal Li2Si (P-3m1), tetragonal LiSi (P4/mmm), trigonal LiSi2 (P-2m1), monoclinic LiSi3 (P2/m), cubic LiSi3 (Pm-3m), tetragonal LiSi4 (I4/m) and monoclinic LiSi4 (C2/m). The structural stabilities of the predicted Li-Si alloys are further studied. With focus on pressure, the thermodynamic conditions under which the Li-rich phase, Li4Si (R 3m), would be stable are tested. Li4Si (R-3m) was subjected to pressures during geometry optimization and found to globally maintain its structural stability within the range 0 – 25GPa. Hence, Li4Si was predicted to be a low pressure phase. In studying the PDOS, the Li4Si (I4/m) was noted to be more stable around 40GPa and vii 45GPa, which is consistent with the prediction made from other works, wherein intelligence-based techniques were used. A test for exploring the Na-Si material space was done using insights acquired from the Li-Si framework. Three thermodynamically stable Na-Si (i.e. the I4/mmm Na3Si, P4/nmm NaSi and Immm NaSi2) were predicted. Using the Na-Si SCC-DFTB parameter set, a correlation of the total DOS in the vicinity of the Fermi level (Ef) with the structural stability of the three Na-Si alloys is done. NaSi (P4/nmm) was shown to be unstable at 0GPa, NaSi2 (Immm) is found to be stable, and the Na-rich Na3Si exhibited metastability. The stability of Na3Si was seen to improve when external pressure ranging from 2.5 – 25GPa was applied; hence, suggesting Na3Si (I4/mmm) to be a high-pressure phase. Furthermore, expanding on the groundwork laid from the Li-Si and Na-Si CE, the Mg-Si system was tested to illustrate that the approach can be used to rapidly screen for new materials. The ground-state crystal structure search predicted 4 thermodynamically stable Mg-Si alloys. Viz. Mg3Si (Pm-3m), MgSi (P4/mmm), MgSi2 (Immm) and MgSi3 (Pmmm). Lastly, to highlight the power of combining various computational techniques to advance material discovery and design, a framework linking SCC-DFTB and CE is illustrated. Candidate electrode materials with nano-architectural features were simulated by designing nanospheres comprised of more than 500 atoms, using the predicted Li-Si and Na-Si crystal structures. The stability of the nanospheres was examined using SCC-DFTB parameters developed herein. The workflow presented in this work paves the way for rapid material discovery, which is sought for in the era of the fourth industrial revolution.
National Cyber Infrastructure System: Center for High-Performance Computing (NICIS-CHPC) for computing resources, the National Research Foundation (NRF) and the University of Limpopo
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(10223831), Yuankun Fu. "Accelerated In-situ Workflow of Memory-aware Lattice Boltzmann Simulation and Analysis." Thesis, 2021.

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As high performance computing systems are advancing from petascale to exascale, scientific workflows to integrate simulation and visualization/analysis are a key factor to influence scientific campaigns. As one of the campaigns to study fluid behaviors, computational fluid dynamics (CFD) simulations have progressed rapidly in the past several decades, and revolutionized our lives in many fields. Lattice Boltzmann method (LBM) is an evolving CFD approach to significantly reducing the complexity of the conventional CFD methods, and can simulate complex fluid flow phenomena with cheaper computational cost. This research focuses on accelerating the workflow of LBM simulation and data analysis.

I start my research on how to effectively integrate each component of a workflow at extreme scales. Firstly, we design an in-situ workflow benchmark that integrates seven state-of-the-art in-situ workflow systems with three synthetic applications, two real-world CFD applications, and corresponding data analysis. Then detailed performance analysis using visualized tracing shows that even the fastest existing workflow system still has 42% overhead. Then, I develop a novel minimized end-to-end workflow system, Zipper, which combines the fine-grain task parallelism of full asynchrony and pipelining. Meanwhile, I design a novel concurrent data transfer optimization method, which employs a multi-threaded work-stealing algorithm to transfer data using both channels of network and parallel file system. It significantly reduces the data transfer time by up to 32%, especially when the simulation application is stalled. Then investigation on the speedup using OmniPath network tools shows that the network congestion has been alleviated by up to 80%. At last, the scalability of the Zipper system has been verified by a performance model and various largescale workflow experiments on two HPC systems using up to 13,056 cores. Zipper is the fastest workflow system and outperforms the second-fastest by up to 2.2 times.

After minimizing the end-to-end time of the LBM workflow, I began to accelerate the memory-bound LBM algorithms. We first design novel parallel 2D memory-aware LBM algorithms. Then I extend to design 3D memory-aware LBM that combine features of single-copy distribution, single sweep, swap algorithm, prism traversal, and merging multiple temporal time steps. Strong scalability experiments on three HPC systems show that 2D and 3D memory-aware LBM algorithms outperform the existing fastest LBM by up to 4 times and 1.9 times, respectively. The speedup reasons are illustrated by theoretical algorithm analysis. Experimental roofline charts on modern CPU architectures show that memory-aware LBM algorithms can improve the arithmetic intensity (AI) of the fastest existing LBM by up to 4.6 times.

Частини книг з теми "Computational modeling workflow":

1

Banka, Andrew, Jeffrey Franklin, and William Newsome. "Integrating Quench Modeling into the ICME Workflow." In 2ndWorld Congress on Integrated Computational Materials Engineering, 219–24. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2013. http://dx.doi.org/10.1002/9781118767061.ch35.

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Banka, Andrew, Jeffrey Franklin, and William Newsome. "Integrating Quench Modeling into the ICME Workflow." In Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering (ICME), 219–24. Cham: Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-48194-4_35.

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3

Xia, Yunni, Hanpin Wang, Chunxiang Xu, and Liang Li. "Stochastic Modeling and Quality Evaluation of Workflow Systems Based on QWF-Nets." In Computational Science – ICCS 2006, 988–95. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/11758532_134.

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4

Ko, Eun-Jung, Sang-Young Lee, Hye-Min Noh, Cheol-Jung Yoo, and Ok-Bae Chang. "Workflow Modeling Based on Extended Activity Diagram Using ASM Semantics." In Computational Science and Its Applications – ICCSA 2005, 945–53. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11424857_102.

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5

Liu, Ping, Rui Wang, Jie Ding, and Xinchun Yin. "Modeling and Evaluating Workflow of Real-Time Positioning and Route Planning for ITS." In Studies in Computational Intelligence, 277–85. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-69877-9_30.

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6

Lee, Sang-Young, Yung-Hyeon Lee, Jeom-Goo Kim, and Dong Chun Lee. "Workflow System Modeling in the Mobile Healthcare B2B Using Semantic Information." In Computational Science and Its Applications – ICCSA 2005, 762–70. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11424826_81.

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7

Zeng, Daniel D., and J. Leon Zhao. "Batching Techniques for Task Allocation in Workflow Systems—Towards Effective Role Resolution." In Computational Modeling and Problem Solving in the Networked World, 213–33. Boston, MA: Springer US, 2003. http://dx.doi.org/10.1007/978-1-4615-1043-7_11.

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8

Bi, Henry H., and J. Leon Zhao. "Mending the Lag Between Commerce and Research: A Logic-Based Workflow Verification Approach." In Computational Modeling and Problem Solving in the Networked World, 191–212. Boston, MA: Springer US, 2003. http://dx.doi.org/10.1007/978-1-4615-1043-7_10.

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9

Fairman, Matthew J., Andrew R. Price, Gang Xue, Marc Molinari, Denis A. Nicole, Timothy M. Lenton, Robert Marsh, Kenji Takeda, and Simon J. Cox. "Building Scientific Workflows for Earth System Modelling with Windows Workflow Foundation." In Computational Science – ICCS 2007, 273–80. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-72588-6_46.

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10

Koehler, Martin, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, and Wilfried N. Gansterer. "Supporting Molecular Modeling Workflows within a Grid Services Cloud." In Computational Science and Its Applications – ICCSA 2010, 13–28. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-12189-0_2.

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Тези доповідей конференцій з теми "Computational modeling workflow":

1

Xiangyang Li, Melih Gunal, and Jiun-Yan Shiau. "Computational modeling for improving usability design workflow." In 2009 International Conference on Networking, Sensing and Control (ICNSC). IEEE, 2009. http://dx.doi.org/10.1109/icnsc.2009.4919359.

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2

Tao, Huang, Chen Jian-Guo, and Xiang Wei. "Modeling Mobile Workflow Based on Business Friend Domain." In 2013 Fifth International Conference on Computational and Information Sciences (ICCIS). IEEE, 2013. http://dx.doi.org/10.1109/iccis.2013.142.

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3

Song, Zhengyi, and Young Moon. "Data Modeling and Workflow Analysis of Cyber-Manufacturing Systems." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23149.

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Abstract Cyber-Manufacturing System (CMS) is a vision for the factory of the future, where physical manufacturing resources and processes are integrated with computational workflows to provide on-demand, adaptive, and scalable manufacturing services. In CMS, functional manufacturing components in a factory floor are digitized and encapsulated in production services; and are accessible by users throughout the network. CMS utilizes data-centric technologies to program manufacturing activities in factory floors. Leveraging advanced technologies, CMS can provide robust solutions to achieve better manufacturing agility, flexibility, scalability, and sustainability than from traditional factories. While data is the main driver of the manufacturing activities in CMS, the lack of (i) a generic data model of explicit representation of the entities and stakeholders in CMS and (ii) workflow definition and analysis for service-orientated functionalities and manufacturing intelligence of CMS is still hindering the implementation of a fully executable CMS. To address such problems, this paper (i) formalizes a data modeling of CMS using Entity-Relationship (E-R) diagram, (ii) presents the definition and analysis of workflows along with data pipelines and Extract/Transform/Load (ETL) processes that automate the entire lifecycle activities in CMS and (iii) deploys the proposed data model and workflows in a Web-based application, and (iv) tests the functionality of this application with an industrial case and eventually validates the proposed data model and workflows.
4

Huang, Long-da, Jin Liu, Jun-song Wang, and Su-yan Long. "The Workflow Modeling Research Based on the Expanded P/T System." In 2nd International Conference on Teaching and Computational Science. Paris, France: Atlantis Press, 2014. http://dx.doi.org/10.2991/ictcs-14.2014.26.

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5

Cicortas, A., and V. Iordan. "Considerations on the roles and ontology in modeling workflow management systems." In 2010 International Joint Conference on Computational Cybernetics and Technical Informatics. IEEE, 2010. http://dx.doi.org/10.1109/icccyb.2010.5491339.

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6

Lu, Hanhua, Lijuan Min, Yashi Wang, and Ziwei Lu. "An Approach to Master-Slave Workflow System and Its Petri-Net Modeling." In 2009 International Conference on Computational Intelligence and Software Engineering. IEEE, 2009. http://dx.doi.org/10.1109/cise.2009.5366588.

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7

Arnold, Steven M., and Samuel C. Maphey. "Integration of Information Management System, Workflow and Computational Tools Enabling Multiscale Modeling Within an ICME Paradigm." In 2018 AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference. Reston, Virginia: American Institute of Aeronautics and Astronautics, 2018. http://dx.doi.org/10.2514/6.2018-1902.

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8

Kruse, Benjamin, Clemens Münzer, Stefan Wölkl, Arquimedes Canedo, and Kristina Shea. "A Model-Based Functional Modeling and Library Approach for Mechatronic Systems in SysML." In ASME 2012 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/detc2012-70378.

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Even though the concept development phase in product development is arguably the most important phase in mechanical and mechatronics design, the available computer-based support for this stage is marginal. This paper presents a new computational model-based method to improve the early phases of mechatronic product design and to facilitate the application from early designs to detailed designs. The paper focuses on model-based Function-Behavior-Structure (FBS) libraries in SysML to support both the manual and computational generation of standard and innovative concepts. In this paper, an approach to re-usable functional models in SysML is presented. The method uses an operator-flow formulation of functions, based on the NIST functional basis, and is validated against a model of an electric car. The generated functional models are validated with respect to the consistency of the flows and tested by associating the functional model directly to the target product component structure. The results of the research are a new modeling approach for function and component libraries in SysML, an associated workflow for modeling of mechatronic systems, and the necessary extensions of the NIST functional basis. The modeling approach provides means for formal functional decomposition followed by an allocation of the functions to structural components that form the target structure.
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Shabliy, Leonid, Alexander Krivcov, and Oleg Baturin. "Separated Computation of the Whole Jet Engine Workflow." In 4th International Conference on Simulation and Modeling Methodologies, Technologies and Applications. SCITEPRESS - Science and Technology Publications, 2014. http://dx.doi.org/10.5220/0005108602740279.

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10

Sorde, Sumit W., Sanjeev K. Aggarwal, Jie Song, Melvin Koh, and Simon See. "Modeling and Verifying Non-DAG Workflows for Computational Grids." In 2007 IEEE Congress on Services (Services 2007). IEEE, 2007. http://dx.doi.org/10.1109/services.2007.50.

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