A Process Model for the Integrated Reasoning about Quantitative IT Infrastructure Attributes

IT infrastructures can be quantitatively described by attributes, like performance or energy efficiency. Ever-changing user demands and economic attempts require varying short-term and long-term decisions regarding the alignment of an IT infrastructure and particularly its attributes to this dynamic surrounding. Potentially conflicting attribute goals and the central role of IT infrastructures presuppose decision making based upon reasoning, the process of forming inferences from facts or premises. The focus on specific IT infrastructure parts or a fixed (small) attribute set disqualify existing reasoning approaches for this intent, as they neither cover the (complex) interplay of all IT infrastructure components simultaneously, nor do they address inter- and intra-attribute correlations sufficiently. This thesis presents a process model for the integrated reasoning about quantitative IT infrastructure attributes. The process model’s main idea is to formalize the compilation of an individual reasoning function, a mathematical mapping of parametric influencing factors and modifications on an attribute vector. Compilation bases upon model integration to benefit from the multitude of existing specialized, elaborated, and well-established attribute models. The achieved reasoning function consumes an individual tuple of IT infrastructure components, attributes, and external influencing factors to expose a broad applicability. The process model formalizes a reasoning intent in three phases. First, reasoning goals and parameters are collected in a reasoning suite, and formalized in a reasoning function skeleton. Second, the skeleton is iteratively refined, guided by the reasoning suite. Third, the achieved reasoning function is employed for What-if analyses, optimization, or descriptive statistics to conduct the concrete reasoning. The process model provides five template classes that collectively formalize all phases in order to foster reproducibility and to reduce error-proneness. Process model validation is threefold. A controlled experiment reasons about a Raspberry Pi cluster’s performance and energy efficiency to illustrate feasibility. Besides, a requirements analysis on a world-class supercomputer and on the European-wide execution of hydro meteorology simulations as well as a related work examination disclose the process model’s level of innovation. Potential future work employs prepared automation capabilities, integrates human factors, and uses reasoning results for the automatic generation of modification recommendations.IT-Infrastrukturen können mit Attributen, wie Leistung und Energieeffizienz, quantitativ beschrieben werden. Nutzungsbedarfsänderungen und ökonomische Bestrebungen erfordern Kurz- und Langfristentscheidungen zur Anpassung einer IT-Infrastruktur und insbesondere ihre Attribute an dieses dynamische Umfeld. Potentielle Attribut-Zielkonflikte sowie die zentrale Rolle von IT-Infrastrukturen erfordern eine Entscheidungsfindung mittels Reasoning, einem Prozess, der Rückschlüsse (rein) aus Fakten und Prämissen zieht. Die Fokussierung auf spezifische Teile einer IT-Infrastruktur sowie die Beschränkung auf (sehr) wenige Attribute disqualifizieren bestehende Reasoning-Ansätze für dieses Vorhaben, da sie weder das komplexe Zusammenspiel von IT-Infrastruktur-Komponenten, noch Abhängigkeiten zwischen und innerhalb einzelner Attribute ausreichend berücksichtigen können. Diese Arbeit präsentiert ein Prozessmodell für das integrierte Reasoning über quantitative IT-Infrastruktur-Attribute. Die grundlegende Idee des Prozessmodells ist die Herleitung einer individuellen Reasoning-Funktion, einer mathematischen Abbildung von Einfluss- und Modifikationsparametern auf einen Attributvektor. Die Herleitung basiert auf der Integration bestehender (Attribut-)Modelle, um von deren Spezialisierung, Reife und Verbreitung profitieren zu können. Die erzielte Reasoning-Funktion verarbeitet ein individuelles Tupel aus IT-Infrastruktur-Komponenten, Attributen und externen Einflussfaktoren, um eine breite Anwendbarkeit zu gewährleisten. Das Prozessmodell formalisiert ein Reasoning-Vorhaben in drei Phasen. Zunächst werden die Reasoning-Ziele und -Parameter in einer Reasoning-Suite gesammelt und in einem Reasoning-Funktions-Gerüst formalisiert. Anschließend wird das Gerüst entsprechend den Vorgaben der Reasoning-Suite iterativ verfeinert. Abschließend wird die hergeleitete Reasoning-Funktion verwendet, um mittels “What-if”–Analysen, Optimierungsverfahren oder deskriptiver Statistik das Reasoning durchzuführen. Das Prozessmodell enthält fünf Template-Klassen, die den Prozess formalisieren, um Reproduzierbarkeit zu gewährleisten und Fehleranfälligkeit zu reduzieren. Das Prozessmodell wird auf drei Arten validiert. Ein kontrolliertes Experiment zeigt die Durchführbarkeit des Prozessmodells anhand des Reasonings zur Leistung und Energieeffizienz eines Raspberry Pi Clusters. Eine Anforderungsanalyse an einem Superrechner und an der europaweiten Ausführung von Hydro-Meteorologie-Modellen erläutert gemeinsam mit der Betrachtung verwandter Arbeiten den Innovationsgrad des Prozessmodells. Potentielle Erweiterungen nutzen die vorbereiteten Automatisierungsansätze, integrieren menschliche Faktoren, und generieren Modifikationsempfehlungen basierend auf Reasoning-Ergebnissen

Helmholtz Portfolio Theme Large-Scale Data Management and Analysis (LSDMA)

The Helmholtz Association funded the "Large-Scale Data Management and Analysis" portfolio theme from 2012-2016. Four Helmholtz centres, six universities and another research institution in Germany joined to enable data-intensive science by optimising data life cycles in selected scientific communities. In our Data Life cycle Labs, data experts performed joint R&D together with scientific communities. The Data Services Integration Team focused on generic solutions applied by several communities

HPC-oriented Canonical Workflows for Machine Learning Applications in Climate and Weather Prediction

Machine learning (ML) applications in weather and climate are gaining momentum as big data and the immense increase in High-performance computing (HPC) power are paving the way. Ensuring FAIR data and reproducible ML practices are significant challenges for Earth system researchers. Even though the FAIR principle is well known to many scientists, research communities are slow to adopt them. Canonical Workflow Framework for Research (CWFR) provides a platform to ensure the FAIRness and reproducibility of these practices without overwhelming researchers. This conceptual paper envisions a holistic CWFR approach towards ML applications in weather and climate, focusing on HPC and big data. Specifically, we discuss Fair Digital Object (FDO) and Research Object (RO) in the DeepRain project to achieve granular reproducibility. DeepRain is a project that aims to improve precipitation forecast in Germany by using ML. Our concept envisages the raster datacube to provide data harmonization and fast and scalable data access. We suggest the Juypter notebook as a single reproducible experiment. In addition, we envision JuypterHub as a scalable and distributed central platform that connects all these elements and the HPC resources to the researchers via an easy-to-use graphical interface

Purdue Contribution of Fusion Simulation Program

The overall science goal of the FSP is to develop predictive simulation capability for magnetically confined fusion plasmas at an unprecedented level of integration and fidelity. This will directly support and enable effective U.S. participation in research related to the International Thermonuclear Experimental Reactor (ITER) and the overall mission of delivering practical fusion energy. The FSP will address a rich set of scientific issues together with experimental programs, producing validated integrated physics results. This is very well aligned with the mission of the ITER Organization to coordinate with its members the integrated modeling and control of fusion plasmas, including benchmarking and validation activities. [1]. Initial FSP research will focus on two critical areas: 1) the plasma edge and 2) whole device modeling including disruption avoidance. The first of these problems involves the narrow plasma boundary layer and its complex interactions with the plasma core and the surrounding material wall. The second requires development of a computationally tractable, but comprehensive model that describes all equilibrium and dynamic processes at a sufficient level of detail to provide useful prediction of the temporal evolution of fusion plasma experiments. The initial driver for the whole device model (WDM) will be prediction and avoidance of discharge-terminating disruptions, especially at high performance, which are a critical impediment to successful operation of machines like ITER. If disruptions prove unable to be avoided, their associated dynamics and effects will be addressed in the next phase of the FSP. The FSP plan targets the needed modeling capabilities by developing Integrated Science Applications (ISAs) specific to their needs. The Pedestal-Boundary model will include boundary magnetic topology, cross-field transport of multi-species plasmas, parallel plasma transport, neutral transport, atomic physics and interactions with the plasma wall. It will address the origins and structure of the plasma electric field, rotation, the L-H transition, and the wide variety of pedestal relaxation mechanisms. The Whole Device Model will predict the entire discharge evolution given external actuators (i.e., magnets, power supplies, heating, current drive and fueling systems) and control strategies. Based on components operating over a range of physics fidelity, the WDM will model the plasma equilibrium, plasma sources, profile evolution, linear stability and nonlinear evolution toward a disruption (but not the full disruption dynamics). The plan assumes that, as the FSP matures and demonstrates success, the program will evolve and grow, enabling additional science problems to be addressed. The next set of integration opportunities could include: 1) Simulation of disruption dynamics and their effects; 2) Prediction of core profile including 3D effects, mesoscale dynamics and integration with the edge plasma; 3) Computation of non-thermal particle distributions, self-consistent with fusion, radio frequency (RF) and neutral beam injection (NBI) sources, magnetohydrodynamics (MHD) and short-wavelength turbulence

Sharing interoperable workflow provenance: A review of best practices and their practical application in CWLProv

Background: The automation of data analysis in the form of scientific workflows has become a widely adopted practice in many fields of research. Computationally driven data-intensive experiments using workflows enable Automation, Scaling, Adaption and Provenance support (ASAP). However, there are still several challenges associated with the effective sharing, publication and reproducibility of such workflows due to the incomplete capture of provenance and lack of interoperability between different technical (software) platforms. Results: Based on best practice recommendations identified from literature on workflow design, sharing and publishing, we define a hierarchical provenance framework to achieve uniformity in the provenance and support comprehensive and fully re-executable workflows equipped with domain-specific information. To realise this framework, we present CWLProv, a standard-based format to represent any workflow-based computational analysis to produce workflow output artefacts that satisfy the various levels of provenance. We utilise open source community-driven standards; interoperable workflow definitions in Common Workflow Language (CWL), structured provenance representation using the W3C PROV model, and resource aggregation and sharing as workflow-centric Research Objects (RO) generated along with the final outputs of a given workflow enactment. We demonstrate the utility of this approach through a practical implementation of CWLProv and evaluation using real-life genomic workflows developed by independent groups. Conclusions: The underlying principles of the standards utilised by CWLProv enable semantically-rich and executable Research Objects that capture computational workflows with retrospective provenance such that any platform supporting CWL will be able to understand the analysis, re-use the methods for partial re-runs, or reproduce the analysis to validate the published findings.Submitted to GigaScience (GIGA-D-18-00483

Big Data Application and System Co-optimization in Cloud and HPC Environment

The emergence of big data requires powerful computational resources and memory subsystems that can be scaled efficiently to accommodate its demands. Cloud is a new well-established computing paradigm that can offer customized computing and memory resources to meet the scalable demands of big data applications. In addition, the flexible pay-as-you-go pricing model offers opportunities for using large scale of resources with low cost and no infrastructure maintenance burdens. High performance computing (HPC) on the other hand also has powerful infrastructure that has potential to support big data applications. In this dissertation, we explore the application and system co-optimization opportunities to support big data in both cloud and HPC environments. Specifically, we explore the unique features of both application and system to seek overlooked optimization opportunities or tackle challenges that are difficult to be addressed by only looking at the application or system individually. Based on the characteristics of the workloads and their underlying systems to derive the optimized deployment and runtime schemes, we divide the workflow into four categories: 1) memory intensive applications; 2) compute intensive applications; 3) both memory and compute intensive applications; 4) I/O intensive applications.When deploying memory intensive big data applications to the public clouds, one important yet challenging problem is selecting a specific instance type whose memory capacity is large enough to prevent out-of-memory errors while the cost is minimized without violating performance requirements. In this dissertation, we propose two techniques for efficient deployment of big data applications with dynamic and intensive memory footprint in the cloud. The first approach builds a performance-cost model that can accurately predict how, and by how much, virtual memory size would slow down the application and consequently, impact the overall monetary cost. The second approach employs a lightweight memory usage prediction methodology based on dynamic meta-models adjusted by the application's own traits. The key idea is to eliminate the periodical checkpointing and migrate the application only when the predicted memory usage exceeds the physical allocation. When applying compute intensive applications to the clouds, it is critical to make the applications scalable so that it can benefit from the massive cloud resources. In this dissertation, we first use the Kirchhoff law, which is one of the most widely used physical laws in many engineering principles, as an example workload for our study. The key challenge of applying the Kirchhoff law to real-world applications at scale lies in the high, if not prohibitive, computational cost to solve a large number of nonlinear equations. In this dissertation, we propose a high-performance deep-learning-based approach for Kirchhoff analysis, namely HDK. HDK employs two techniques to improve the performance: (i) early pruning of unqualified input candidates which simplify the equation and select a meaningful input data range; (ii) parallelization of forward labelling which execute steps of the problem in parallel. When it comes to both memory and compute intensive applications in clouds, we use blockchain system as a benchmark. Existing blockchain frameworks exhibit a technical barrier for many users to modify or test out new research ideas in blockchains. To make it worse, many advantages of blockchain systems can be demonstrated only at large scales, which are not always available to researchers. In this dissertation, we develop an accurate and efficient emulating system to replay the execution of large-scale blockchain systems on tens of thousands of nodes in the cloud. For I/O intensive applications, we observe one important yet often neglected side effect of lossy scientific data compression. Lossy compression techniques have demonstrated promising results in significantly reducing the scientific data size while guaranteeing the compression error bounds, but the compressed data size is often highly skewed and thus impact the performance of parallel I/O. Therefore, we believe it is critical to pay more attention to the unbalanced parallel I/O caused by lossy scientific data compression

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed