FireWorks: a dynamic workflow system designed for high‐throughput applications

Jain, Anubhav; Ong, Shyue Ping; Chen, Wei; Medasani, Bharat; Qu, Xiaohui; Kocher, Michael; Brafman, Miriam; Petretto, Guido; Rignanese, Gian‐Marco; Hautier, Geoffroy; Gunter, Dan; Persson, Kristin A.

doi:10.1002/cpe.3505

Cited by 452 publications

(350 citation statements)

References 39 publications

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“…All calculations were automated using an in-house AIMD workflow. 40,41 The central quantity obtained from each AIMD simulation is the Na ion diffusivity that can be expressed as…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor

et al. 2015

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In this work, we performed a first-principles investigation of the phase stability, dopant formation energy and Na+ conductivity of pristine and doped cubic Na3PS4 (c-Na3PS4). We show that pristine c-Na3PS4 is an extremely poor Na ionic conductor, and the introduction of Na+ excess is the key to achieving reasonable Na+ conductivities. We studied the effect of aliovalent doping of M4+ for P5+ in c-Na3PS4, yielding Na3+x M x P1–x S4 (M = Si, Ge, and Sn with x = 0.0625; M = Si with x = 0.125). The formation energies in all the doped structures with dopant concentration of x = 0.0625 are found to be relatively low. Using ab initio molecular dynamics simulations, we predict that 6.25% Si-doped c-Na3PS4 has a Na+ conductivity of 1.66 mS/cm, in excellent agreement with previous experimental results. Remarkably, we find that Sn4+ doping at the same concentration yields a much higher predicted Na+ conductivity of 10.7 mS/cm, though with a higher dopant formation energy. A higher Si4+ doping concentration of x = 0.125 also yields a significant increase in Na+ conductivity with an even higher dopant formation energy. Finally, topological and van Hove correlation function analyses suggest that the channel volume and correlation in Na+ motions may play important roles in enhancing Na+ conductivity in this structure.

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“…All calculations were automated using an in-house AIMD workflow. 40,41 The central quantity obtained from each AIMD simulation is the Na ion diffusivity that can be expressed as…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor

et al. 2015

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“…• Fireworks [6] is a workflow software for running highthroughput calculation workflows at supercomputing centers. A key functionality of the WMS is the ability to define dynamic workflows, i.e., the workflow graph can be modified at runtime.…”

Section: Classification Of Workflow Management Systemsmentioning

confidence: 99%

“…In recent years, numerous workflow management systems (WMSs) have been developed to manage the execution of diverse workflows on heterogeneous computing resources [3,4,5,6,7,8,9]. As user communities adopt and evolve WMSs to fit their own needs, many of the features and capabilities that were once common to most WMSs have become too distinct to share across systems.…”

Section: Introductionmentioning

confidence: 99%

A characterization of workflow management systems for extreme-scale applications

Silva

Filgueira

Pietri

et al. 2017

Future Generation Computer Systems

121

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Automation of the execution of computational tasks is at the heart of improving scientific productivity. Over the last years, scientific workflows have been established as an important abstraction that captures data processing and computation of large and complex scientific applications. By allowing scientists to model and express entire data processing steps and their dependencies, workflow management systems relieve scientists from the details of an application and manage its execution on a computational infrastructure. As the resource requirements of today's computational and data science applications that process vast amounts of data keep increasing, there is a compelling case for a new generation of advances in high-performance computing, commonly termed as extreme-scale computing, which will bring forth multiple challenges for the design of workflow applications and management systems. This paper presents a novel characterization of workflow management systems using features commonly associated with extreme-scale computing applications. We classify 15 popular workflow management systems in terms of workflow execution models, heterogeneous computing environments, and data access methods. The paper also surveys workflow applications and identifies gaps for future research on the road to extreme-scale workflows and management systems.

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“…MD simulations present an extreme example, where multiweek runs well in excess of the wall times of most supercomputing resources are typical. A recent trend in computational materials science has been the development of high-throughput infrastructures [158][159][160][161][162] that can perform 'standardized' calculations over hundreds to thousands of materials. Such software developments will surely lower the barrier for computational investigations of alkali diffusion.…”

Section: Computational Studies Of Alkali Conduction Z Deng Et Almentioning

confidence: 99%

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Deng

Ong

2016

NPG Asia Mater

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The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium-and sodium-ion chemistries that are currently of the most commercial interest. NPG Asia Materials (2016) 8, e254; doi:10.1038/am.2016.7; published online 25 March 2016 INTRODUCTIONThe facile conduction of alkali ions in a crystal is of critical importance in energy storage. Today, the dominant form of energy storage in consumer electronics is the rechargeable lithium-ion (Li-ion) battery, 1-5 a device that functions entirely on the basis of the reversible transport of Li + ions. With one of the highest energy densities of known energy storage technologies, Li-ion batteries are finding increasingly large-scale applications in electrified transportation and grid storage. In recent years, there has also been a resurgence of interest in rechargeable sodium-ion (Na-ion) batteries, 6-12 which function on the same basic principle but with Na + instead of Li + because of concerns regarding the abundance and cost of lithium. Figure 1 shows a representation of a rechargeable alkali-ion battery. The typical electrode in an alkali-ion battery is an intercalation compound, which, as the name implies, stores alkali ions by inserting them into its crystal structure in a topotactic manner. During discharge, A + ions are transported from the anode, through the electrolyte and into the cathode. The reverse happens during charge. Throughout this review, we will adopt the customary terminology of defining the 'cathode' as the positive electrode during discharge, even though the formal definition of the cathode changes depending on whether the charging or discharging process is being referred to. Current cathodes are typically transition metal oxides, and the insertion/removal of each A + in the cathode is accompanied by the concomitant reduction/oxidation of a transition metal ion to accommodate the compensating insertion/removal of an electron. Graphitic carbon is the most common anode.The performance of a rechargeable alkali-ion battery depends crucially on the ease with which alkali ions move in the host crystal of the cathode and anode, in the electrolyte, and in the electrodeelectrolyte interface. Poor alkali transport in any part of the battery

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FireWorks: a dynamic workflow system designed for high‐throughput applications

Cited by 452 publications

References 39 publications

Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor

Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor

A characterization of workflow management systems for extreme-scale applications

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

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FireWorks: a dynamic workflow system designed for high‐throughput applications

Cited by 452 publications

References 39 publications

Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor

Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor

A characterization of workflow management systems for extreme-scale applications

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

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Product

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Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor

Role of Na⁺ Interstitials and Dopants in Enhancing the Na⁺ Conductivity of the Cubic Na₃PS₄ Superionic Conductor