Virtual Network On Demand: Dedicating Network Resources to Distributed Scientific Workflows
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97 MATHEMATICS AND COMPUTING↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Workflow Overviews and End-to-end Efficiency
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Computer Science↗
Integrated, remote workflow for NEAMS applications
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42 ENGINEERING↗
Toward a Seamless Integration of Computing, Experimental, and Observational Science Facilities: A Blueprint to Accelerate Discovery
The Department of Energy, Office of Science operates world-leading facilities for experimental, observational, and computational science. DOE supercomputing facilities will reach performance at the scale of ExaFLOPs in the coming years, enabling new vistas of scale and precision for large scale simulations and data analysis. Experimental scientific facilities are undergoing similar upgrades that will lead to higher data rates and correspondingly larger computational demands, and will increase the need for near-real-time processing and resilient support for more complex workflows. A transformation of science is underway, with workloads at supercomputing facilities increasingly driven by this explosion of data from instruments and experimental facilities, as well as the accelerating use of Artificial Intelligence (AI) as a tool for scientific discovery. A seamless integration of computing, networking, instruments, and experimental facilities is required to support these emerging workloads and open up a new frontier of U.S. leadership in scientific discovery. We propose to accomplish this by providing frictionless access to the ASCR supercomputing facilities. We describe our vision of combining the power of ASCR supercomputers and networking infrastructure into an integrated scalable fabric, available to end user scientists via interfaces that aim to automate and simplify access to high performance computing systems. This will enable unprecedented computational science capabilities for experimental and observational facilities, and will create new opportunities to combine large simulations and modeling with experimental facility data analysis. This blueprint for creating an integrated network of computational and experimental facilities will provide an enriched discovery environment and open doors for new scientific communities to access the DOE’s world-leading computing and networking capabilities.
97 MATHEMATICS AND COMPUTING↗
Automation of the ICME Workflow Incorporating Material Digital Twins at Different Length Scales Within a Robust Information Management System
Recent successes in Integrated Computational Materials Engineering (ICME) have demonstrated the potential in designing ‘fit-for-purpose’ materials for a given application in a cost and time efficient manner. However, the material design process must contain a level of judicious automation in the material decision process; that is implementing some optimization algorithms to truly enable the benefits of ICME, particularly when considering materials at multiple length and time scales. Furthermore, the ability to effectively store developed material models, experimental data used for validation, and link models at multiple length and time scales must be implemented to ensure traceability across the material design process, such that the data gathered can be leveraged towards efficient material design. To enable such an optimization scheme a robust framework must exist: (1) that can capture changes made at a given length scale, (2) automatically propagate changes upstream to the highest scale, and (3) evaluate the material’s performance at the structural level. In this work, a developed framework for tracking material changes, automatically running the necessary simulations to determine the properties at the next highest scale, and saving each iteration of the design process to maintain the application’s digital thread is presented for polymer matrix composites (PMCs). The Automated Information Management Across Organizations and Scales (AIMAOS) program offers users an interactive graphical user interface (GUI) for defining constituent materials, building lamina and laminates, and applying effective laminate properties to finite element and composite optimization third party software. At each length scale, the necessary input files are automatically written, and subsequent analysis tools are called to solve for effective properties at the next scale, which are then read by the AIMAOS tool and displayed to the user. As changes are made to the material at lower length scales, information is automatically propagated upstream to higher length scales, and changes made are automatically tracked and versioned to maintain traceability during the design process. The AIMAOS tools serves as the first step in enabling optimized design of composites from the nano to the macroscale for a given application.
Brandon L Hearley↗
Review of Enabling Technologies to Facilitate Secure Compute Customization
High performance computing environments are often used for a wide variety of workloads ranging from simulation, data transformation and analysis, and complex workflows to name just a few. These systems may process data for a variety of users, often requiring strong separation between job allocations. There are many challenges to establishing these secure enclaves within the shared infrastructure of high-performance computing (HPC) environments. The isolation mechanisms in the system software are the basic building blocks for enabling secure compute enclaves. There are a variety of approaches and the focus of this report is to review the different virtualization technologies that facilitate the creation of secure compute enclaves. The report reviews current operating system (OS) protection mechanisms and modern virtualization technologies to better understand the performance/isolation properties. We also examine the feasibility of running ``virtualized'' computing resources as non-privileged users, and providing controlled administrative permissions for standard users running within a virtualized context. Our examination includes technologies such as Linux containers (LXC [32], Docker [15]) and full virtualization (KVM [26], Xen [5]). We categorize these different approaches to virtualization into two broad groups: OS-level virtualization and system-level virtualization. The OS-level virtualization uses containers to allow a single OS kernel to be partitioned to create Virtual Environments (VE), e.g., LXC. The resources within the host's kernel are only virtualized in the sense of separate namespaces. In contrast, system-level virtualization uses hypervisors to manage multiple OS kernels and virtualize the physical resources (hardware) to create Virtual Machines (VM), e.g., Xen, KVM. This terminology of VE and VM, detailed in Section 2, is used throughout the report to distinguish between the two different approaches to providing virtualized execution environments. As part of our technology review we analyzed several current virtualization solutions to assess their vulnerabilities. This included a review of common vulnerabilities and exposures (CVEs) for Xen, KVM, LXC and Docker to gauge their susceptibility to different attacks. The complete details are provided in Section 5 on page 33. Based on this review we concluded that system-level virtualization solutions have many more vulnerabilities than OS level virtualization solutions. As such, security mechanisms like sVirt (Section 3.3) should be considered when using system-level virtualization solutions in order to protect the host against exploits. The majority of vulnerabilities related to KVM, LXC, and Docker are in specific regions of the system. Therefore, future "zero day attacks" are likely to be in the same regions, which suggests that protecting these areas can simplify the protection of the host and maintain the isolation between users. The evaluations of virtualization technologies done thus far are discussed in Section 4. This includes experiments with 'user' namespaces in VEs, which provides the ability to isolate user privileges and allow a user to run with different UIDs within the container while mapping them to non-privileged UIDs in the host. We have identified Linux namespaces as a promising mechanism to isolate shared resources, while maintaining good performance. In Section 4.1 we describe our tests with LXC as a non-root user and leveraging namespaces to control UID/GID mappings and support controlled sharing of parallel file-systems. We highlight several of these namespace capabilities in Section 6.2.3. The other evaluations that were performed during this initial phase of work provide baseline performance data for comparing VEs and VMs to purely native execution. In Section 4.2 we performed tests using the High-Performance Computing Conjugate Gradient (HPCCG) benchmark to establish baseline performance for a scientific application when run on the Native (host) machine in contrast with execution under Docker and KVM. Our tests verified prior studies showing roughly 2-4% overheads in application execution time & MFlops when running in hypervisor-base environments (VMs) as compared to near native performance with VEs. For more details, see Figures 4.5 (page 28), 4.6 (page 28), and 4.7 (page 29). Additionally, in Section 4.3 we include network measurements for TCP bandwidth performance over the 10GigE interface in our testbed. The Native and Docker based tests achieved >= ~9Gbits/sec, while the KVM configuration only achieved 2.5Gbits/sec (Table 4.6 on page 32). This may be a configuration issue with our KVM installation, and is a point for further testing as we refine the network settings in the testbed. The initial network tests were done using a bridged networking configuration. The report outline is as follows: - Section 1 introduces the report and clarifies the scope of the proj...
Aderholdt, Ferrol↗
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow
Abstract Cation exchanged-zeolites are functional materials with a wide range of applications from catalysis to sorbents. They present a challenge for computational studies using density functional theory due to the numerous possible active sites. From Al configuration, to placement of extra framework cation(s), to potentially different oxidation states of the cation, accounting for all these possibilities is not trivial. To make the number of calculations more tractable, most studies focus on a few active sites. We attempt to go beyond these limitations by implementing a workflow for a high throughput screening, designed to systematize the problem and exhaustively search for feasible active sites. We use Pd-exchanged CHA and BEA to illustrate the approach. After conducting thousands of explicit DFT calculations, we identify the sites most favorable for the Pd cation and discuss the results in detail. The high throughput screening identifies many energetically favorable sites that are non-trivial. Lastly, we employ these results to examine NO adsorption in Pd-exchanged CHA, which is a promising passive NO x adsorbent (PNA) during the cold start of automobiles. The results shed light on critical active sites for NO x capture that were not previously studied.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation
In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.
Suter, Fred [ORNL] (ORCID:0000000319021955)↗
Preface to the Special Issue on TOUGH Symposium 2015
The TOUGH Symposium 2015 was held in Berkeley, California, September 28-30, 2015. The TOUGH family of codes, developed at the Energy Geosciences Division of Lawrence Berkeley National Laboratory (LBNL), is a suite of computer programs for the simulation of multiphase and multicomponent fluid and heat flows in porous and fractured media with applications in many geosciences fields, such as geothermal reservoir engineering, nuclear waste disposal, geological carbon sequestration, oil and gas reservoirs, gas hydrate research, vadose zone hydrology and environmental remediation. Since the first release in the 1980s, many modifications and enhancements have been continuously made to TOUGH and its various descendants (iTOUGH2, TOUGH+, TOUGH-MP, TOUGHREACT, TOUGH+HYDRATE, TMVOC...), at LBNL and elsewhere. Today, these codes are used worldwide in academia, government organizations and private companies in problems involving coupled hydrological, thermal, biogeochemical and geomechanical processes. The Symposia, organized every 2-3 years, bring together developers and users for an open exchange on recent code enhancements and applications. In 2015, the Symposium was attended by one hundred participants, representing thirty-four nationalities. This Special Issue in Computers & Geosciences gathers extended versions of selected Symposium proceedings related to (i) recent enhancements to the TOUGH family of codes and (ii) coupled flow and geomechanics processes modeling. In this special issue, a paper by Jung et al. provides a new base version of TOUGH, TOUGH3. This latest version addresses the computational robustness and efficiency needed for the increasing complexity of the simulated processes and the growing size of model domains. Moreover, it consolidates the serial and parallel versions into a single code, hence, inconsistencies between different versions are less likely to occur, and code maintenance and development become more efficient. Finsterle et al. present a review of the capabilities of iTOUGH2 and illustrate the workflow of an integrated simulation-optimization framework. Liu et al. present an approach to reduce the computational cost of performing Bayesian inverse modeling and demonstrate their approach using a synthetic experiment simulated with TOUGH2. Regarding the mesh generation process, the paper by Doughty presents a generalization of the grid-generation algorithm embedded in TOUGH2 (MESHMAKER) to create one-column grids with fractal dimension, useful for representing flow through fractures or highly heterogeneous media with fractal geometry, and also for inverse methods. Sentís and Gable present a module to interface the open source code Lagrit with TOUGH2, that assists in the processes of mesh generation and model setup, and that can be particularly useful for complex geometries and large models. Bonduà et al. present a pre-processing tool (VORO2MESH) that features a full 3D Voronoi approach for structured and unstructured grids, and an enhanced post-processor (TOUGH2Viewer) for the visualization of 3D Voronoi grids. The literature review shows that coupled fluid flow and geomechanics has gained increasing attention in the last years in many geosciences fields. In this context, several codes of the TOUGH family have been successfully coupled with geomechanics software. The paper by Rutqvist presents a review of some of these TOUGH-based geomechanics models, of which the TOUGH-FLAC simulator – presented for the first time in the TOUGH Symposium 2003 – is well-known worldwide and has been used in a large variety of applications, encompassing the application domains of the TOUGH codes. Blanco-Martín et al. present an extension of TOUGH-FLAC to the finite strain framework, motivated by the existence of large strains associated with rock salt deformation in the context of heat-generating nuclear waste disposal. Following a paper published in the Special Issue of the TOUGH Symposium 2012 in this journal, Kim et al. present the current status of the TOUGH-RSBN simulator for coupled hydro-mechanical modeling of hydraulic fracturing using a discrete fracture network approach, and present some validation and demonstration cases. Rinaldi and Nespoli present TOUGH-SEED, an injection-induced seismicity modeling approach using TOUGH2 and a geomechanics stochastic model, and apply it to the Basel EGS project. Finally, Rinaldi et al. use the PEST protocol implemented in iTOUGH2, combined with TOUGH-FLAC as the forward model, to perform inverse modeling for the In Salah CO2 demonstration site in Algeria. Using pore pressures and InSAR displacements as observations, this approach allows for a multi-physics joint inversion and takes advantage of the inverse capabilities of iTOUGH2 (parameter estimation, sensitivity analysis, uncertainty estimation …), applied to coupled fluid flow and geomechanics. On behalf of the members of the TOUGH Symposium 2015 Organizing Committee, I hope that this collection of papers will provide the readers of Computers & Geosciences with a recent view of the capabilities of the TOUGH family of codes, as well as with current modeling research domains in the geosciences. Last but not least, I would like to express my gratitude to all the reviewers who kindly contributed to this Special Issue, as well as the Journal staff who have made this publication possible.
99 GENERAL AND MISCELLANEOUS↗
High-throughput cancer hypothesis testing with an integrated PhysiCell-EMEWS workflow
BackgroundCancer is a complex, multiscale dynamical system, with interactions between tumor cells and non-cancerous host systems. Therapies act on this combined cancer-host system, sometimes with unexpected results. Systematic investigation of mechanistic computational models can augment traditional laboratory and clinical studies, helping identify the factors driving a treatment's success or failure. However, given the uncertainties regarding the underlying biology, these multiscale computational models can take many potential forms, in addition to encompassing high-dimensional parameter spaces. Therefore, the exploration of these models is computationally challenging. We propose that integrating two existing technologiesone to aid the construction of multiscale agent-based models, the other developed to enhance model exploration and optimizationcan provide a computational means for high-throughput hypothesis testing, and eventually, optimization.ResultsIn this paper, we introduce a high throughput computing (HTC) framework that integrates a mechanistic 3-D multicellular simulator (PhysiCell) with an extreme-scale model exploration platform (EMEWS) to investigate high-dimensional parameter spaces. We show early results in applying PhysiCell-EMEWS to 3-D cancer immunotherapy and show insights on therapeutic failure. We describe a generalized PhysiCell-EMEWS workflow for high-throughput cancer hypothesis testing, where hundreds or thousands of mechanistic simulations are compared against data-driven error metrics to perform hypothesis optimization.ConclusionsWhile key notational and computational challenges remain, mechanistic agent-based models and high-throughput model exploration environments can be combined to systematically and rapidly explore key problems in cancer. These high-throughput computational experiments can improve our understanding of the underlying biology, drive future experiments, and ultimately inform clinical practice.
Agent-based model↗
Preserving Command Line Workflow for a Package Management System using ASCII DAG Visualization
Package managers provide ease of access to applications by removing the time-consuming and sometimes completely prohibitive barrier of successfully building, installing, and maintaining the software for a system. A package dependency contains dependencies between all packages required to build and run the target software. Package management system developers, package maintainers, and users may consult the dependency graph when a simple listing is insufficient for their analyses. However, users working in a remote command line environment must disrupt their workflow to visualize dependency graphs in graphical programs, possibly needing to move files between devices or incur forwarding lag. Such is the case for users of Spack, an open source package management system originally developed to ease the complex builds required by supercomputing environments. To preserve the command line workflow of Spack, we develop an interactive ASCII visualization for its dependency graphs. Through interviews with Spack maintainers, we identify user goals and corresponding visual tasks for dependency graphs. We evaluate the use of our visualization through a command line-centered study, comparing it to the system's two existing approaches. We observe that despite the limitations of the ASCII representation, our visualization is preferred by participants when approached from a command line interface workflow.
97 MATHEMATICS AND COMPUTING↗
Continuous Integration and Delivery for HPC
Continuous integration, delivery, and deployment (CICD) is widely used in DevOps communities, as it allows for teams of all sizes to deploy rapidly-changing hardware and software resources quickly and confidently. In this paper, we will describe how University of Colorado Boulder Research Computing has adopted these practices on the RMACC Summit supercomputer to allow system engineers and researchers alike to capitalize on the benefits of CICD-centric development workflows. We will introduce the topic of CICD at a high level and describe how such practices can ease common software management challenges for High-Performance Computing (HPC) resources. We will then document the infrastructure deployed for Summit, and explain how software such as Jenkins and Singularity enabled adaptation for an HPC environment. We will conclude with two case studies discussing the use of our CICD infrastructure: one case study from the perspective of a system engineer maintaining user-facing resources, and the other case study from the perspective of a researcher developing, maintaining, and using the MFiX-Exa codebase.
97 MATHEMATICS AND COMPUTING↗
Scientific Data Management (SDM) Center for Enabling Technologies. 2007-2012
Over the past five years, our activities have both established Kepler as a viable scientific workflow environment and demonstrated its value across multiple science applications. We have published numerous peer-reviewed papers on the technologies highlighted in this short paper and have given Kepler tutorials at SC06,SC07,SC08,and SciDAC 2007. Our outreach activities have allowed scientists to learn best practices and better utilize Kepler to address their individual workflow problems. Our contributions to advancing the state-of-the-art in scientific workflows have focused on the following areas. Progress in each of these areas is described in subsequent sections. Workflow development. The development of a deeper understanding of scientific workflows "in the wild" and of the requirements for support tools that allow easy construction of complex scientific workflows; Generic workflow components and templates. The development of generic actors (i.e.workflow components and processes) which can be broadly applied to scientific problems; Provenance collection and analysis. The design of a flexible provenance collection and analysis infrastructure within the workflow environment; and, Workflow reliability and fault tolerance. The improvement of the reliability and fault-tolerance of workflow environments.
97 MATHEMATICS AND COMPUTING↗
Boosting Big National Lab Data
Introduction: Big data. Love it or hate it, solving the world’s most intractable problems requires the ability to make sense of huge and complex sets of data and do it quickly. Speeding up the process – from hours to minutes or from weeks to days – is key to our success. One major source of such big data are physical experiments. As many will know, these physical experiments are commonly used to solve challenges in fields such as energy security, manufacturing, medicine, pharmacology, environmental protection and national security. Experiments use different instruments and sensor types to research for example the validity of new drugs, the base cause for diseases, more efficient energy sources, new materials for every day goods, effective methods for environmental cleanup, the optimal ingredients composition for chocolate or determine how to preserve valuable antics. This is done by experimentally determining the structure, properties and processes that govern biological systems, chemical processes and materials. The speed and quality at which we can acquire new insights from experiments directly influences the rate of scientific progress, industrial innovation and competitiveness. And gaining new groundbreaking insights, faster, is key to the economic success of our nations. Recent years have seen incredible advances in sensor technologies, from house size detector systems in large experiments such as the Large Hadron Collider and the ‘Eye of Gaia’ billion pixel camera detector to high throughput genome sequencing. These developments have led to an exponential increase in data volumes, rates and variety produced by instruments used for experimental work. This increase is coinciding with a need to analyze the experimental results at the time they are collected. This speed is required to optimize the data taking and quality, and also to enable new adaptive experiments, where the sample is manipulated as it is observed, e.g. a substance is injected into a tissue sample and the gradual effect is observed as more of the substance is injected, providing better insights into the natural processes that are occurring, as well as result driven sampling adjustment to capture particularly interesting features --- as they emerge. The Department of Energy’s Pacific Northwest National Laboratory (PNNL) is recognized for it’s expertise in the development of new measurement techniques and their application to challenges of national importance. So it was obvious to us to address the need for in-situ analysis of large scale experimental data. We have a wide range of experimental instruments on site, in facilities such as DOE’s national scientific user facility, the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). Commonly, scientists would create an individual analysis pipeline for each of those instruments; but even the same type of instrument would not necessarily share the same analysis tools. With the rapid increase of data volumes and rates we were facing two key challenges: how to bring a wider set of capabilities to bear to achieve in-situ analysis, and how to do so across a wide range of heterogeneous instruments at affordable costs and in a reasonable timeframe. We decided to take an unconventional approach to the problem, rather than developing customized, one-off solutions for specific instruments we wanted to explore if a more common solution could be found that would go beyond shared, basic infrastructures such as data movement and workflow engines.
97 MATHEMATICS AND COMPUTING↗
Novel Proppant Logging Technique for Infill Drilling of Unconventional Shale Wells
Summary During the development of an unconventional play, wells are drilled and completed in batches, and depending on the development plans, current and expected energy market trends, as well as other developmental considerations, new wells are drilled and hydraulically fractured later near existing producing laterals. This creates challenges in terms of optimizing resource recovery and reducing interwell communication. A novel approach is proposed that utilizes systematic composite sampling and analysis of drilling mud returns to look for and quantitatively identify sand particles. The workflow involves cleaning, drying, and segregation of samples into sizes of interest to us (size distribution of pumped proppant in offset parent wells). These samples are imaged at a very high resolution and analyzed for grains using characteristic optical imaging properties to classify proppant sand particles using computer vision algorithms. Further analysis, such as elemental compositional analysis, is used to validate the results from the imaging workflow. We present a case study from the Permian Basin, where a new child well was used as a test case to prove this technology at the Hydraulic Fracturing Test Site (HFTS-2) in Delaware Basin. We introduce new proppant parameters that help identify sustained proppant zones vs. localized propped fractures. We have used additional diagnostics and data collected at the test site to validate observations from the proppant log and have successfully interpreted significantly propped vs. unpropped zones. A key finding from this test has been the significant proppant transport distances observed away from parent wells. Observable proppant was found at a lateral distance of approximately 425 m for one set of parent wells and more than 915 m for another set of parent wells. While a major limitation of this technique is the sampling rate, given adequate sampling, the proposed technology represents a systematic and one-of-a-kind interpretation of spatial proppant distribution while drilling infill wells. It provides us with unique opportunities to better understand the current state of the reservoir being targeted, including zones that are likely highly drained relative to others, and how the planned hydraulic fracturing of child wells can be improved.
Energy & Fuels↗
Scidac-Data: Enabling Data Driven Modeling of Exascale Computing
Here, the SciDAC-Data project is a DOE-funded initiative to analyze and exploit two decades of information and analytics that have been collected by the Fermilab data center on the organization, movement, and consumption of high energy physics (HEP) data. The project analyzes the analysis patterns and data organization that have been used by NOvA, MicroBooNE, MINERvA, CDF, D0, and other experiments to develop realistic models of HEP analysis workflows and data processing. The SciDAC-Data project aims to provide both realistic input vectors and corresponding output data that can be used to optimize and validate simulations of HEP analysis. These simulations are designed to address questions of data handling, cache optimization, and workflow structures that are the prerequisites for modern HEP analysis chains to be mapped and optimized to run on the next generation of leadership-class exascale computing facilities. We present the use of a subset of the SciDAC-Data distributions, acquired from analysis of approximately 71,000 HEP workflows run on the Fermilab data center and corresponding to over 9 million individual analysis jobs, as the input to detailed queuing simulations that model the expected data consumption and caching behaviors of the work running in high performance computing (HPC) and high throughput computing (HTC) environments. In particular we describe how the Sequential Access via Metadata (SAM) data-handling system in combination with the dCache/Enstore-based data archive facilities has been used to develop radically different models for analyzing the HEP data. We also show how the simulations may be used to assess the impact of design choices in archive facilities.
97 MATHEMATICS AND COMPUTING↗
Seamless integration of commercial Clouds with ATLAS Distributed Computing
The CERN ATLAS Experiment successfully uses a worldwide dis-tributed computing Grid infrastructure to support its physics programme at the Large Hadron Collider (LHC). The Grid workflow system PanDA routinely manages up to 700,000 concurrently running production and analysis jobs to process simulation and detector data. In total more than 500 PB of data are distributed over more than 150 sites in the WLCG and handled by the ATLAS data management system Rucio. To prepare for the ever growing data rate in future LHC runs new developments are underway to embrace industry accepted protocols and technologies, and utilize opportunistic resources in a standard way. This paper reviews how the Google and Amazon Cloud computing ser-vices have been seamlessly integrated as a Grid site within PanDA and Rucio. Performance and brief cost evaluations will be discussed. Such setups could offer advanced Cloud tool-sets and provide added value for analysis facilities that are under discussions for LHC Run-4.
97 MATHEMATICS AND COMPUTING↗
Graph neural networks for detecting anomalies in scientific workflows
Identifying and addressing anomalies in complex, distributed systems can be challenging for reliable execution of scientific workflows. We model these workflows as directed acyclic graphs (DAGs), where the nodes and edges of the DAGs represent jobs and their dependencies, respectively. We develop graph neural networks (GNNs) to learn patterns in the DAGs and to detect anomalies at the node (job) and graph (workflow) levels. We investigate workflow-specific GNN models that are trained on a particular workflow and workflow-agnostic GNN models that are trained across the workflows. Our GNN models, which incorporate both individual job features and topological information from the workflow, show improved accuracy and efficiency compared to conventional learning methods for detecting anomalies. While joint trained with multiple scientific workflows, our GNN models reached an accuracy more than 80% for workflow level and 75% for job level anomalies. In addition, we illustrate the importance of hyperparameter tuning method in our study that can significantly improve the metric(s) measure of evaluating the GNN models. Finally, we integrate explainable GNN methods to provide insights on job features in the workflow that cause an anomaly.
97 MATHEMATICS AND COMPUTING↗