We present ADIOS 2, the latest version of the Adaptable Input Output (I/O) System. ADIOS 2 addresses scientific data management needs ranging from scalable I/O in supercomputers, to data analysis in ...personal computer and cloud systems. Version 2 introduces a unified application programming interface (API) that enables seamless data movement through files, wide-area-networks, and direct memory access, as well as high-level APIs for data analysis. The internal architecture provides a set of reusable and extendable components for managing data presentation and transport mechanisms for new applications. ADIOS 2 bindings are available in C++11, C, Fortran, Python, and Matlab and are currently used across different scientific communities. ADIOS 2 provides a communal framework to tackle data management challenges as we approach the exascale era of supercomputing.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is ...in agreement with the general structural properties of the experimental results. We have corroborated the experimental geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.
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The introduction of 3-arylmethyl, 3-aryloxy and 3-arylthio moieties into a 6-methylsulfonylindole framework using rational drug design led to potent, selective COX-2 inhibitors having efficacy in a ...rat carrageenan air pouch model. Incorporation of a conformationally more rigid 3-aroyloxy substituent onto the 6-methylsulfonylindole scaffold led to selective, but considerably less potent COX-2 inhibitors. Variation of the hydrophilicity and size of the indole 2-substituent of 3-arylthio-6-methylsulfonylindole inhibitors led to modulation of the COX-2 human whole blood (HWB) potency and selectivity.
The introduction of 3-arylmethyl, 3-aryloxy and 3-arylthio moieties into a 6-methylsulfonylindole framework using rational drug design led to potent, selective COX-2 inhibitors having efficacy in a rat carrageenan air pouch model. Incorporation of a conformationally more rigid 3-aroyloxy substituent onto the 6-methylsulfonylindole scaffold led to selective, but considerably less potent COX-2 inhibitors. Variation of the hydrophilicity and size of the indole 2-substituent of 3-arylthio-6-methylsulfonylindole inhibitors led to modulation of the COX-2 human whole blood (HWB) potency and selectivity.
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Nowadays, data reduction is becoming increasingly important in dealing with the large amounts of scientific data. Existing multilevel compression algorithms offer a promising way to manage scientific ...data at scale, but may suffer from relatively low performance and reduction quality. In this paper, we propose MGARD+, a multilevel data reduction and refactoring framework drawing on previous multilevel methods, to achieve high-performance data decomposition and high-quality error-bounded lossy compression. Our contributions are four-fold: 1) We propose to leverage a level-wise coefficient quantization method, which uses different error tolerances to quantize the multilevel coefficients. 2) We propose an adaptive decomposition method which treats the multilevel decomposition as a preconditioner and terminates the decomposition process at an appropriate level. 3) We leverage a set of algorithmic optimization strategies to significantly improve the performance of multilevel decomposition/recomposition. 4) We evaluate our proposed method using four real-world scientific datasets and compare with several state-of-the-art lossy compressors. Experiments demonstrate that our optimizations improve the decomposition/recomposition performance of the existing multilevel method by up to <inline-formula><tex-math notation="LaTeX">70 \times</tex-math> <mml:math><mml:mrow><mml:mn>70</mml:mn><mml:mo>×</mml:mo></mml:mrow></mml:math><inline-graphic xlink:href="liang-ieq1-3092201.gif"/> </inline-formula>, and the proposed compression method can improve compression ratio by up to <inline-formula><tex-math notation="LaTeX">2 \times</tex-math> <mml:math><mml:mrow><mml:mn>2</mml:mn><mml:mo>×</mml:mo></mml:mrow></mml:math><inline-graphic xlink:href="liang-ieq2-3092201.gif"/> </inline-formula> compared with other state-of-the-art error-bounded lossy compressors under the same level of data distortion.
The rate of data generated by cutting-edge experimental science facilities and large-scale simulations enabled by current high-performance computing (HPC) systems has continued to grow at a far ...greater pace than the development of the network and storage capabilities on which these systems rely. To cope with this challenge, scientist are moving toward the creation of autonomous experiments and HPC simulations using machine learning. However, efficiently moving, storing, and processing large amounts of data away from the point of origin presents an incredible challenge. In-memory computing, in situ analysis, data staging, and data streaming are recognized viable alternatives to traditional file-based methods for transferring data between coupled workflows. However, the performance trade-offs and limitations for these methods are not fully understood when used in HPC applications. This article presents a comprehensive performance assessment of the current solutions for data staging when applied to applications that are not necessary I/O intensive which makes them not ideal candidates for these methods. Our study is based on experiments running at scale on Oak Ridge National Laboratory's Summit supercomputer using applications and simulations that cover typical computational motifs and patterns. We investigated the usability and cost/benefit trade-offs of staging algorithms for HPC applications under different scenarios and highlight opportunities for optimizing the dataflow between coupled simulation workflows.
Graphic
The 3-arylmethylation of indoles using TMSOTf/Et
3SiH with a wide variety of substituted benzaldehydes has been accomplished. Under these mild Lewis acid mediated reductive conditions, it was ...demonstrated that indoles bearing both 6-MeSO
2 and 2-methyl substituents could be 3-arylmethylated in good to excellent yields to afford the corresponding 3-arylmethyl indoles, effective as selective COX-2 inhibitors. In addition, the viability of this method for the reductive alkylation of indoles by ketones was demonstrated and shown to be C-3 regioselective. For indoles bearing both a 6-MeSO
2 and 2-cyano substituent where this indole reductive alkylation methodology was unsuccessful, an unprecedented Pd(0) mediated arylorganozinc coupling with the requisite substituted 3-methylcarbonatomethylindole proved successful in affording the desired 2-cyano-6-MeSO
2-3-arylmethylindoles effective as selective COX-2 inhibitors.
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In a closely watched case that drew broad amicus interest from technology implementers and licensors, alike, the U.S. Court of Appeals for the Fifth Circuit addressed, once again, whether an upstream ...implementer had Article III standing to sue a group of standard-essential patent ("SEP") holders and their licensing platform for not offering direct licenses at the component level.1 In doing so, the court modified its own February 2022 decision that had vacated and remanded the district court's determination that an upstream implementer had such standing, but otherwise rejecting the claims asserted on their merits.2 While the Fifth Circuit may have reversed course on Article III standing, that decision provided little comfort to the plaintiff because it reiterated the district court's original holding that the upstream implementer failed to state claims under Sections 1 and 2 of the Sherman Act where the necessary SEP licenses are otherwise available at the end device level. The Fifth Circuit, however, supplied no additional antitrust analysis to the district court's order, explaining only that "hjaving reviewed the district court's detailed order, and considered the oral arguments and briefs filed by the parties and amicus curiae, we AFFIRM the judgment of the district court that Continental failed to state claims under Sections 1 and 2 of the Sherman Act. ...the Fifth Circuit gave three reasons for why Continental lacked Article III standing: o It found that Continental could not satisfy Article III standing as a third-party beneficiary of the FRAND licensing commitment because it did not "claim membership in the relevant SSOs and, crucially, it does not need SEP licenses from Defendants-Appellees to operate"; o That even assuming third-party beneficiary status, Continental suffered no cognizable injury because "the SEP holders have fulfilled their obligations to the SSOs with respect to Continental" by licensing the OEMs; and o There were no allegations that the SEP holders in question have sued or threatened to sue Continental for infringing their SEPs.8 READING BETWEEN THE LINES With no more rehearing possibilities to consider, the Fifth Circuit's modified opinion can be read to have affirmed the district court's decision that Continental, an upstream implementer, had Article III standing to pursue claims based on alleged failure to offer a direct FRAND license, although it rejected Continental's ability to state a claim under the antitrust laws based on that theory. ...one must read between the lines of the Fifth Circuit's modified opinion to determine the current state of the law for SEP implementer standing in the Fifth Circuit.
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