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Engineering 2023年第5期24卷 126-137,I0003,I0004页

作者： Can Leng Zhuo Tang Yi-Ge Zhou Zean Tian Wei-Qing Huang Jie Liu Keqin Li Kenli Li Science and Technology on Parallel and Distributed Processing Laboratory National University of Defense TechnologyChangsha 410073China Laboratory of Software Engineering for Complex Systems National University of Defense TechnologyChangsha 410073China National Supercomputing Center in Changsha Changsha 410082China College of Computer Science and Electronic Engineering Hunan UniversityChangsha 410082China Institute of Chemical Biology and Nanomedicine State Key Laboratory of Chemo/Biosensing and ChemometricsCollege of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China Department of Applied Physics School of Physics and ElectronicsHunan UniversityChangsha 410082China Department of Computer Science State University of New YorkNew PaltzNY 12561USA

科学正在进入一个新时代——第五范式——它被认为是知识整合到不同领域的主要特征,是基于无所不在的机器学习系统的计算社区中智能驱动的工作。在此,我们通过在天河一号超级计算机系统上构建的催化材料专门设计的典型平台案例,生动地... 详细信息

科学正在进入一个新时代——第五范式——它被认为是知识整合到不同领域的主要特征,是基于无所不在的机器学习系统的计算社区中智能驱动的工作。在此,我们通过在天河一号超级计算机系统上构建的催化材料专门设计的典型平台案例,生动地阐明了第五范式的本质,旨在促进第五范式在其他领域的培养。第五范式平台主要包括模型自动构建(原始数据提取)、指纹自动构建(神经网络特征选择)以及跨学科知识串联的重复迭代(“火山图”)。与分解一起进行的是对迭代中实现的体系结构的性能评估。通过讨论,第五范式的智能驱动平台可以极大地简化和改进研究中极其繁琐和具有挑战性的工作,并通过补偿机器学习中缺少样本和替代一些由于计算资源不足而导致的数值计算来实现数值计算与机器学习之间的相互反馈,从而加速探索过程。在数据驱动的学科中,跨学科专家的协同作用和对动态数据需求的急剧增长仍然是一个挑战。我们相信,对第五范式平台的一瞥可以为其在其他领域的应用铺平道路。

关键词：机器学习自动构建天河一号数据驱动神经网络动态数据知识整合科学研究

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Foundational Competencies and Responsibilities of a Research software Engineer

arXiv

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arXiv 2023年

作者： Goth, Florian Alves, Renato Braun, Matthias Castro, Leyla Jael Chourdakis, Gerasimos Christ, Simon Cohen, Jeremy Druskat, Stephan Erxleben, Fredo Grad, Jean-Noël Hagdorn, Magnus Hodges, Toby Juckeland, Guido Kempf, Dominic Lamprecht, Anna-Lena Linxweiler, Jan Löffler, Frank Martone, Michele Schwarzmeier, Moritz Seibold, Heidi Thiele, Jan Philipp Waldow, Harald von Wittke, Samantha Institute for Theoretical Physics and Astrophysics University of Würzburg Germany European Molecular Biology Laboratory Heidelberg Germany Cluster of Excellence IntCDC University of Stuttgart Germany ZB MED Information Centre for Life Sciences Cologne Germany School of Computation Information and Technology Technical University of Munich Garching Germany Institute for Parallel and Distributed Systems University of Stuttgart Stuttgart Germany Leibniz University Hannover Department of Cell Biology and Biophysics Computational Biology Germany Imperial College London London United Kingdom Institute for Software Technology Berlin Germany Humboldt-Universität zu Berlin Department of Computer Science Berlin Germany Helmholtz-Zentrum Dresden-Rossendorf Germany Institute for Computational Physics University of Stuttgart Germany Geschäftsbereich IT Charité Universitätsmedizin Berlin Germany The Carpentries United States Heidelberg University Scientific Software Center Germany Institute of Computer Science University of Potsdam Germany Technische Universität Braunschweig Germany Michael Stifel Center Jena Friedrich Schiller University Jena Germany Leibniz Supercomputing Centre Garching Germany Mathematical Modeling and Analysis TU Darmstadt Germany IGDORE Munich Germany Weierstrass Institute Berlin Germany Leibniz University Hannover Institute of Applied Mathematics Scientific Computing Hannover Germany Johann Heinrich von Thünen Institute Centre for Information Management Germany

The term Research software Engineer, or RSE, emerged a little over 10 years ago as a way to represent individuals working in the research community but focusing on software development. The term has been widely adopted and there are a number of high-level definitions of what an RSE is. However, the roles of RSEs vary depending on the institutional context they work in. At one end of the spectrum, RSE roles may look similar to a traditional research role. At the other extreme, they resemble that of a software engineer in industry. Most RSE roles inhabit the space between these two extremes. Therefore, providing a straightforward, comprehensive definition of what an RSE does and what experience, skills and competencies are required to become one is challenging. In this community paper we define the broad notion of what an RSE is, explore the different types of work they undertake, and define a list of foundational competencies as well as values that outline the general profile of an RSE. Further research and training can build upon this foundation of skills and focus on various aspects in greater detail. We expect that graduates and practitioners will have a larger and more diverse set of skills than outlined here. On this basis, we elaborate on the progression of these skills along different dimensions. We look at specific types of RSE roles, propose recommendations for organisations, and give examples of future specialisations. An appendix details how existing curricula fit into this framework. © 2023, CC BY.

关键词： Computer aided software engineering

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CP2K: An electronic structure and molecular dynamics software package quickstep: Efficient and accurate electronic structure calculations

arXiv

引用

arXiv 2020年

作者： Kühne, Thomas D. Iannuzzi, Marcella Ben, Mauro Del Rybkin, Vladimir V. Seewald, Patrick Stein, Frederick Laino, Teodoro Khaliullin, Rustam Z. Schütt, Ole Schiffmann, Florian Golze, Dorothea Wilhelm, Jan Chulkov, Sergey Bani-Hashemian, Mohammad Hossein Weber, Valéry Borštnik, Urban Taillefumier, Mathieu Jakobovits, Alice Shoshana Lazzaro, Alfio Pabst, Hans Müller, Tiziano Schade, Robert Guidon, Manuel Andermatt, Samuel Holmberg, Nico Schenter, Gregory K. Hehn, Anna Bussy, Augustin Belleflamme, Fabian Tabacchi, Gloria Glöß, Andreas Lass, Michael Bethune, Iain Mundy, Christopher J. Plessl, Christian Watkins, Matt VandeVondele, Joost Krack, Matthias Hutter, Jürg Dynamics of Condensed Matter and Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry University of Zurich Winterthurerstrasse 190 ZürichCH-8057 Switzerland Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States IBM Research - Zurich Säumerstrasse 4 RüschlikonCH-8803 Switzerland Department of Chemistry McGill University CH-801 Sherbrooke St. West MontrealQCH3A 0B8 Canada Department of Materials ETH Zürich ZürichCH-8092 Switzerland Centre of Policy Studies Victoria University Melbourne Australia Department of Applied Physics Aalto University Otakaari 1 EspooFI-02150 Finland Institute of Theoretical Physics University of Regensburg Universitätsstraße 31 RegensburgD-93053 Germany School of Mathematics and Physics University of Lincoln Brayford Pool Lincoln United Kingdom Integrated Systems Laboratory ETH Zürich ZürichCH-8092 Switzerland Scientific IT Services ETH Zürich Zürich Switzerland ETH Zürich HPE Switzerland GmbH Basel Switzerland Intel Extreme Computing Software and Systems Zürich Switzerland Department of Computer Science and Paderborn Center for Parallel Computing Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry and Materials Science Aalto University P.O. Box 16100 Aalto00076 Finland Physical Science Division Pacific Northwest National Laboratory P. O. Box 999 RichlandWA99352 United States Department of Science and High Technology University of Insubria INSTM via Valleggio 9 ComoI-22100 Italy BASF SE Carl-Bosch-Straße 38 Ludwigshafen am RheinD-67056 Germany Hartree Centre Science and Technology Facilities Council United Kingdom Laboratory for Scientific Computing and Modelling Paul Scherrer Institute Villigen PSICH-5232 Switzerland

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. Copyright © 2020, The Authors. All rights reserved.

关键词： Electronic structure

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Scene-specific pedestrian detection based on parallel vision

arXiv

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arXiv 2017年

作者： Zhang, Wenwen Wang, Kunfeng Qu, Hua Zhao, Jihong Wang, Fei-Yue School of Software Engineering Xi’an Jiaotong University Xi’an710049 China State Key Laboratory for Management and Control of Complex Systems Institute of Automation Chinese Academy of Sciences Beijing100190 China Qingdao Academy of Intelligent Industries Qingdao266000 China School of Software Engineering Xi’an Jiaotong University Xi’an710049 China Department of Communication and Information Engineering Xi’an Jiaotong University Xi’an710049 China Research Center for Computational Experiments and Parallel Systems Technology National University of Defense Technology Changsha410073 China

As a special type of object detection, pedestrian detection in generic scenes has made a significant progress trained with large amounts of labeled training data manually. While the models trained with generic dataset work bad when they are directly used in specific scenes. With special viewpoints, flow light and backgrounds, datasets from specific scenes are much different from the datasets from generic scenes. In order to make the generic scene pedestrian detectors work well in specific scenes, the labeled data from specific scenes are needed to adapt the models to the specific scenes. While labeling the data manually spends much time and money, especially for specific scenes, each time with a new specific scene, large amounts of images must be labeled. What’s more, the labeling information is not so accurate in the pixels manually and different people make different labeling information. In this paper, we propose an ACP-based method, with augmented reality’s help, we build the virtual world of specific scenes, and make people walking in the virtual scenes where it is possible for them to appear to solve this problem of lacking labeled data and the results show that data from virtual world is helpful to adapt generic pedestrian detectors to specific scenes. Copyright © 2017, The Authors. All rights reserved.

关键词： Virtual reality

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GB-RC4: Effective brute force attacks on RC4 algorithm using GPU 7

GB-RC4: Effective brute force attacks on RC4 algorithm using...

引用

7th International Green and Sustainable Computing Conference, IGSC 2016

作者： Xue, Pei Li, Tao Dong, Han Liu, Chunbo Ma, Wenjing Pei, Songwen College of Computer and Control Engineering Nankai University Tianjin300071 China Information Security Evaluation Center Civil Aviation University of China Tianjin300300 China Laboratory of Parallel Software and Computational Science State Key Laboratory of Computing Science Institute of Software CAS Beijing China Shanghai Key Lab of Modern Optical Systems Department of Computer Science and Engineering University of Shanghai for Science and Technology Shanghai200093 China

ISBN: (纸本)9781509051175

Encryption algorithms are applied to a variety of fields and the security of encryption algorithms depends heavily on the computational infeasibility of exhaustive key-space search. RC4 algorithm has an extensive application for stream encryption, however, the disadvantages of traditional RC4 serial algorithm are large computational quantity and slow computation speed, which means a great challenge for throughput of computing system. Graphics processors recently have been widely used as accelerators for high throughput computing. In this paper, GPU is used to improve the efficiency and performance of attacking RC4 algorithm. First, we revised RC4 algorithm to make it easier to parallelize on a GPU. Then we take advantage of constant memory and shared memory in GPU to search the key space of RC4 algorithm efficiently. Besides, we solved the bank conflict problem in shared memory to further improve the performance. Our approach was evaluated in the whole key space of 40-bit, and the results show it can complete searching of the whole key space within 12.8 hours. © 2016 IEEE.

关键词： Graphics processing unit

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Cloudsme: Developing a cloud computing-based platform for simulation in manufacturing and engineering

Cloudsme: Developing a cloud computing-based platform for si...

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2014 Operational Research Society Simulation Workshop, SW 2014

作者： Taylor, Simon J. E. Kiss, Tamas Kacsuk, Peter Terstyanszky, Gabor Nicola, Fantini Department of Information Systems and Computing Brunel University Uxbridge MiddlesexUB8 3PH United Kingdom Centre for Parallel Computing Department of Business Information Systems University of Westminster 115 New Cavendish St LondonW1W 6UW United Kingdom MTA SZTAKI Victor Hugo u. 18-22 Budapest1132 Hungary Department of Computer Science and Software Engineering Faculty of Science and Technology University of Westminster LondonW1W 6UW United Kingdom Huobstrasse 10 Pfäffikon8808 Switzerland

There is a demand from simulation users for speed, the ability to obtain quickly results from simulation runs. Cloud computing offers the potential for scalable, on-demand access to resources that can be used to speed up simulation. However, developing cloud computing solutions for industry is difficult without appropriate expertise. This paper introduces the CloudSME project that is dedicated to developing cloud computing solutions for simulation in industry and presents an overview of the CloudSME Simulation Platform that is being used to support an initial set of Cloud-based versions of Simul8's discrete-event simulation environment, Ascomp's TransAT computational fluid dynamics application, Ingecon's 3D Scan Insole Designer tool and 2MORO's Bfly software for aircraft maintenance logistics. The paper presents an overview of cloud computing, the CloudSME project, the architecture of the CloudSME Simulation Platform and its two key elements: gUse and CloudBroker.

关键词： Discrete event simulation

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Simplification and analysis of transitive trust networks

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Web Intelligence and Agent systems 2006年第2期4卷 139-161页

作者： Jøsang, Audun Gray, Elizabeth Kinateder, Michael School of Software Engineering and Data Communications Queensland University of Technology Australia Computer Science Department Trinity College Dublin Ireland Institute of Parallel and Distributed Systems Faculty of Computer Science University of Stuttgart Germany

When transacting and interacting through open computer networks, traditional methods used in the physical world for establishing trust can no longer be used. Creating virtual network substitutes with which people, organisations and software agents can derive trust in other parties requires computerised analysis of the underlying trust networks. This article describes an approach to trust network analysis using subjective logic (TNA-SL), that consists of the three following elements. Firstly it uses a concise notation with which trust transitivity and parallel combination of trust paths can be expressed. Secondly it defines a method for simplifying complex trust networks so that they can be expressed in this concise form. Finally it allows trust measures to be expressed as beliefs, so that derived trust can be automatically and securely computed with subjective logic. We compare our approach with trust derivation algorithms that are based on normalisation such as PageRank and EigenTrust. We also provide a numerical example to illustrates how TNA-SL can be applied. © 2006 - IOS Press and the authors. All rights reserved.

关键词： Computer networks

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Performance evaluation of allgather algorithms on terascale Linux cluster with Fast Ethernet

Performance evaluation of allgather algorithms on terascale ...

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8th International Conference on High-Performance Computing in Asia-Pacific Region

作者： Chen, Jing Zhang, Linbo Zhang, Yunquan Yuan, Wei Department of Computer Science University of Science and Technology of China China Lab. of Parallel Computing Institute of Software CAS China State Key Laboratory of Computer Science China Academy of Mathematics and Systems Sciences CAS China

ISBN: (纸本)0769524869

We report our work on evaluating performance of several MPI Allgather algorithms on Fast Ethernet. These algorithms are ring, recursive doubling, Bruck, and neighbor exchange. The first three algorithms are widely used today. The neighbor exchange algorithm which was recently proposed by the authors incorporates pair-wise exchange, and is expected to perform better with certain configurations, mainly when using TCP/IP over Ethernet. We tested the four algorithms on terascale Linux clusters DeepComp 6800 and DAWNING 4000A using TCP/IP over Fast Ethernet. Results show that our neighbor exchange algorithm performs the best for long messages, the ring algorithm performs the best for medium-size messages and the recursive doubling algorithm performs the best for short messages.

关键词： Computer networks

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Formalizing openMP performance properties with ASL 3rd

Formalizing openMP performance properties with ASL

引用

3rd International Symposium on High Performance Computing, ISHPC 2000

作者： Fahringer, Thomas Gerndt, Michael Riley, Graham Träff, Jesper Larsson Institute for Software Technology and Parallel Systems University of Vienna Austria Institute for Computer Science LRR Technical University of Munich Germany Department of Computer Science University of Manchester United Kingdom C and C Research Laboratories NEC Europe Ltd United Kingdom

ISBN: (纸本)9783540411284

Performance analysis is an important step in tuning performance critical applications. It is a cyclic process of measuring and analyzing performance data which is driven by the programmer's hypotheses on potential performance problems. Currently this process is controlled manually by the programmer. We believe that the implicit knowledge applied in this cyclic process should be formalized in order to provide automatic performance analysis for a wider class of programming paradigms and target architectures. This article describes the performance property specification language (ASL) developed in the APART Esprit IV working group which allows specifying performance-related data by an object-oriented model and performance properties by functions and constraints defined over performance-related data. Performance problems and bottlenecks can then be identified based on user-or tool-defined thresholds. In order to demonstrate the usefulness of ASL we apply it to OpenMP by successfully formalizing several OpenMP performance properties. © Springer-Verlag Berlin Heidelberg 2000.

关键词： Knowledge representation

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Specification of performance problems in MPI programs with ASL

Specification of performance problems in MPI programs with A...

引用

International Conference on parallel Processing (ICPP)

作者： T. Fahringer M. Gerndt G. Riley J.L. Traff Institute for Software Technology and Parallel Systems University of Technology Vienna Austria Central Institute for Applied Mathematics Research Centre Juelich GmbH Germany Department of Computer Science University of Manchester Institute of Science and Technology UK C&C Research Laboratories NEC Europe Limited Germany

Performance analysis is an important step in tuning performance critical applications. It is a cyclic process of measuring and analyzing performance data which is driven by the programmers hypotheses on potential performance problems. Currently this process is controlled manually by the programmer. The implicit knowledge applied in this cyclic process must be formalized in order to be reused in the automation of performance analysis tools. This article describes the performance property specification language ASL developed in the APART Esprit IV working group. ASL allows the specification of performance data via an object model and of performance properties via a specially designed notation. Performance bottlenecks can then be identified based on the specification since bottlenecks are viewed as performance properties with a huge negative impact. We present the ASL language in the context of MPI applications.

关键词： Performance analysis Programming profession Data analysis Specification languages Object oriented modeling software performance Computer science Application software Automatic control Process control

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