HPC-based applications often have complex workflows with many software dependencies that hinder their portability on contemporary HPC architectures. In addition, these applications often require extraordinary efforts to deploy and execute at performance potential on new HPC systems, while the users expert in these applications generally have less expertise in HPC and related technologies. This paper provides a dynamic solution that facilitates containerization for transferring HPC software onto diverse parallel systems . The study relies on the HPC Workflow as a Service (HPCWaaS) paradigm proposed by the EuroHPC eFlows4HPC project. It offers to deploy workflows through containers tailored for any of a number of specific HPC systems. Traditional container image creation tools rely on OS system packages compiled for generic architecture families (x86_64, amd64, ppc64, …) and specific MPI or GPU runtime library versions. The containerization solution proposed in this paper leverages HPC Builders such as Spack or Easybuild and multi-platform builders such as buildx to create a service for automating the creation of container images for the software specific to each hardware architecture, aiming to sustain the overall performance of the software. We assess the efficiency of our proposed solution for porting the geostatistics ExaGeoStat software on various parallel systems while preserving the computational performance. The results show that the performance of the generated images is comparable with the native execution of the software on the same architectures. On the distributed-memory system, the containerized version can scale up to 256 nodes without impacting performance.

Abstract Developing and executing large-scale data analysis applications in parallel and distributed environments can be a complex and time-consuming task. Developers often find themselves diverted from their application logic to handle technical details about the underlying runtime and related issues. To simplify this process, ParSoDA, a Java library, has been proposed to facilitate the development of parallel data mining applications executed on HPC systems. It simplifies the process by providing built-in scalability mechanisms relying on the Hadoop and Spark frameworks. This paper presents ParSoDA-Py, the Python version of the ParSoDA library, which allows for further support of commonly used runtimes and libraries for big data analysis. After a complete library redesign, ParSoDA can be now easily integrated with other Python-based distributed runtimes for HPC systems, such as COMPSs and Apache Spark, and with the large ecosystem of Python-based data processing libraries. The paper discusses the adaptation process, which takes into consideration the new technical requirements, and evaluates both usability and scalability through some case study applications.

With the increase of complex scientific simulations driven by workflows and heterogeneous workload profiles, managing system resources effectively is essential for improving performance and system throughput, especially due to trends like heterogeneous HPC and deeply integrated systems with on-chip accelerators. For optimal resource utilization, dynamic resource allocation can improve productivity across all system and application levels, by adapting the applications' configurations to the system's resources. In this context, malleable jobs, which can change resources at runtime, can increase the system throughput and resource utilization while bringing various advantages for HPC users (e.g., shorter waiting time). Malleability has received much attention recently, even though it has been an active research area for almost two decades [1]. This paper presents the state-of-the-art of malleable implementations in HPC systems, targeting mainly malleability in compute and I/O resources. Based on our experiences, we state our current concerns and list future opportunities for research.

Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the pipelines on distributed systems increases the complexity of these developments. To address these issues, we propose a methodology to simplify the implementation of these workflows on HPC infrastructures. It combines a library, the BioExcel Building Blocks (BioBBs), that allows scientists to implement biomolecular pipelines as Python scripts, and the PyCOMPSs programming framework which allows to easily convert Python scripts into task-based parallel workflows executed in distributed computing systems such as HPC clusters, clouds, containerized platforms, etc. Using this methodology, we have implemented a set of computational molecular workflows and we have performed several experiments to validate its portability, scalability, reliability and malleability.

Task-based programming models have enabled the optimized execution of the computation workloads of applications. These programming models can take advantage of large-scale distributed infrastructures by allowing the parallel and distributed execution of applications in high-level work components calledtasks. Nevertheless, in the era of Big Data and Exascale, the amount of data produced by modern scientific applications has already surpassed terabytes and is rapidly increasing. Hence, I/O performance became the bottleneck to overcome in order to achieve more total performance improvement. New storage technologies offer higher bandwidth and faster solutions than traditional Parallel File Systems (PFS). Such storage devices are deployed in modern day infrastructures to boost I/O performance by offering a fast layer that absorbs the generated data. Therefore, it is necessary for any programming model targeting more performance to manage this heterogeneity and take advantage of it to improve the I/O performance of applications. Towards this goal, we propose in this article a set of programming model capabilities that we refer to asStorage-Heterogeneity Awareness. Such capabilities include: (i) abstracting the heterogeneity of storage systems, and (ii) optimizing I/O performance by supporting dedicated I/O schedulers and an automatic data flushing technique. The evaluation section of this article presents the performance results of different applications on the MareNostrum CTE-Power heterogeneous storage cluster. Our experiments demonstrate that a storage-heterogeneity aware programming model can achieve up to almost 5x I/O performance speedup and 48% total time improvement compared to the reference PFS-based usage of the execution infrastructure.

The increasing complexity of modern and future computing systems makes it challenging to develop applications that aim for maximum performance. Hybrid parallel programming models offer new ways to exploit the capabilities of the underlying infrastructure. However, the performance gain is sometimes accompanied by increased programming complexity. We introduce an extension to PyCOMPSs, a high-level task-based parallel programming model for Python applications, to support tasks that use MPI natively as part of the task model. Without compromising application's programmability, using Native MPI tasks in PyCOMPSs offers up to 3x improvement in total performance for compute intensive applications and up to 1.9x improvement in total performance for I/O intensive applications over sequential implementation of the tasks.

Hardware in High Performance Computing environments in recent years have increasingly become more heterogeneous in order to improve computational performance. An additional aspect of such systems is the management of power and energy consumption. The increase in heterogeneity requires middleware and programming model abstractions to eliminate additional complexities that it brings, while also offering opportunities such as improved power management. In this paper, we explore application level self-adaptation including aspects such as automated configuration and deployment of applications to different heterogeneous infrastructure and for their redeployment. This therefore not only mitigates complexities associated with heterogeneous devices but aims to take advantage of the heterogeneity. The overall result of this paper is a self-adaptive framework that manages application Quality of Service (QoS) at runtime, which includes the automatic migration of applications between different accelerated infrastructures. Discussion covers when this migration is appropriate and quantifies the likely benefits.

Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle composed of pre-processing steps for data curation and preparation for subsequent computing steps, and later analysis and analytics steps applied to the results. However, scientific workflows are currently fragmented in multiple components, with different processes for computing and data management, and with gaps in the viewpoints of the user profiles involved. Our vision is that future workflow environments and tools for the development of scientific workflows should follow a holistic approach, where both data and computing are integrated in a single flow built on simple, high-level interfaces. The topics of research that we propose involve novel ways to express the workflows that integrate the different data and compute processes, dynamic runtimes to support the execution of the workflows in complex and heterogeneous computing infrastructures in an efficient way, both in terms of performance and energy. These infrastructures include highly distributed resources, from sensors and instruments, and devices in the edge, to High-Performance Computing and Cloud computing resources. This paper presents our vision to develop these workflow environments and also the steps we are currently following to achieve it.

This paper presents a framework to easily build and execute parallel applications in container-based distributed computing platforms in a user transparent way. The proposed framework is a combination of the COMP Superscalar and Docker. We have built a prototype in order to evaluate how it performs by evaluating the overhead in the building, deployment and execution phases. We have observed an important gain compared with cloud environments during the building and deployment phases. In contrast, we have detected an extra overhead during the execution, which is mainly due to the multi-host Docker networking.

Cloud computing providers resort to a variety of techniques to improve energy consumption at each level of the cloud computing stack. Most of these techniques consider resource-level energy optimization at IaaS layer. This paper argues energy gains can be obtained by creating a cooperation between the PaaS layer (in charge of hosting the application/service) and the IaaS layer (in charge of handling the computing resources). It presents a novel method based on steering information and decision taking to trigger the PaaS and IaaS layers to adapt their energy mode in service operation, therefore enabling the Cloud stack to actively adapt to changing situations. Experimental results demonstrate such adaptation achieves dynamic energy management in each of the PaaS and IaaS cloud layers.

Day after day, cloud technologies are more and more adopted by very diverse types of stakeholders, and this success creates a side-effect problem: the energy spent by this kind of infrastructures is growing bigger every day. With the objective of reducing energy consumption when programming applications for cloud infrastructures, we have implemented energy-aware mechanisms in the COMPSs Programming Model, inside the context of the ASCETiC Project. In this paper, we demonstrate that application-level scheduling can have a big impact on the energy consumed by an application when executed in a heterogeneous cloud. We have implemented an energy-aware scheduling mechanism in COMPSs, together with a versioning technique, and we have run experiments with a use case coming from the real estate sector that proves our hypotheses.

Porting applications to Clouds is one of the key challenges in software industry. The available approaches to perform this task are basically either services derived from alliances of major software vendors and Cloud providers focusing on their own products, or small platform providers focusing on the most popular software stacks. For migrating other types of software, the options are limited to Infrastructure-as-a-Service (IaaS) solutions which require a lot of programming effort for adapting the software to a Cloud provider's API. Moreover, if it must be deployed in different providers, new integration procedures must be designed and implemented which could be a nightmare. This paper presents a solution for facilitating the migration of any application to the cloud, inferring the most suitable deployment model for the application and automatically deploying it in the available Cloud providers.

Cloud Computing is a new computing paradigm where a large amount of computing capacity is offered on demand and only paying for what you use. Several Infrastructure Providers have adopted this approach offering resources which are easily managed by means of web-based APIs. However, if a user wants to use different providers, the resource management becomes tedious because providers define different API requiring a special implementation for interacting with each of them. In this paper, we present a methodology for making the provider interoperability easier. In this methodology, each provider's API is modeled by an ontology. Equivalences between these ontologies are modeled by rules, and messages used in a provider's API are converted in calls to another provider's API applying these rules. With our approach, users interact with Infrastructure Providers using their most familiar API and the translation to the other APIs is automatically done by the system.

Cloud computing is inherently service-oriented: cloud applications are delivered to consumers as services via the Internet. Therefore, these applications can potentially benefit from the Service-Oriented Architecture (SOA) principles: they can be programmed as added-value services composed by pre-existing ones, thus favouring code reuse. However, new programming models are required to simplify their development, along with systems that are capable of orchestrating the execution of the resulting SaaS in the Cloud. In that regard, this paper presents Service Super scalar (Servicess), an alternative to existing PaaS which provides a programming model and execution runtime to ease the development and execution of service-based applications in clouds. Servicess is a task-based model: the user is only required to select the tasks, which can be services or regular methods, to be spawned asynchronously. The application, a composite service, is programmed in a totally sequential way and no API call must be included in the code. The runtime is in charge of automatically orchestrating the execution of the tasks in the Cloud, as well as of elastically deploying new virtual resources depending on the load. After describing the main characteristics of the programming model and the runtime, we evaluate the productivity of Servicess and show how it offers a good trade-off between programmability and runtime performance.

The license management is one of the main concerns when Independent Software Vendors (ISV) try to distribute their software in computing platforms such as Clouds. They want to be sure that customers use their software according to their license terms. The work presented in this paper tries to solve part of this problem extending a semantic resource allocation approach for supporting the scheduling of job taking into account software licenses. This approach defines the licenses as another type of computational resource which is available in the system and must be allocated to the different jobs requested by the users. License terms are modeled as resource properties, which describe the license constraints. A resource ontology has been extended in order to model the relations between customers, providers, jobs, resources and licenses in detail and make them machine processable. The license scheduling has been introduced in a semantic resource allocation process by providing a set of rules, which evaluate the semantic license terms during the job scheduling.

This paper presents a new approach of the Semantically Enhanced Resource Allocation (SERA) distributed as a multi-agent system. It presents a distributed resource allocation process which combines the benefits of semantic web for making easier the integration between multiple resource providers in the Cloud and agent technologies for coordinating and adapting the execution accross the different providers. The allocation process is based on the negotiation of different agents which allows the combination of customer and providers policies getting scheduling results which satisfies both parts. The SERA agents can be deployed in multiple locations improving the system scalability. The new approach makes the SERA suitable for working as a scheduler inside a Service Provider as well as a metascheduler integrating resources from different providers and platforms (clusters, grids, clouds,...).

Abstract Resource management is a key challenge that service providers must adequately face in order to accomplish their business goals. This paper introduces a framework, the semantically enhanced resource allocator (SERA), aimed to facilitate service provider management, reducing costs and at the same time fulfilling the QoS agreed with the customers. The SERA assigns resources depending on the information given by the service providers according to its business goals and on the resource requirements of the tasks. Tasks and resources are semantically described and these descriptions are used to infer the resource assignments. Virtualization is used to provide an application specific and isolated virtual environment for each task. In addition, the system supports fine‐grain dynamic resource distribution among these virtual environments based on Service‐Level Agreements. The required adaptation is implemented using agents, guarantying enough resources to each task in order to meet the agreed performance goals. Copyright © 2009 John Wiley & Sons, Ltd.

Resource management is a key challenge that service providers must adequately face in order to ensure their profitability. This paper describes a proof-of-concept framework for facilitating resource management in service providers, which allows reducing costs and at the same time fulfilling the quality of service agreed with the customers. This is accomplished by means of virtualization. Our approach provides application-specific virtual environments and consolidates them in order to achieve a better utilization of the providers resources. In addition, it implements self-adaptive capabilities for dynamically distributing the providers resources among these virtual environments based on Service Level Agreements. The proposed solution has been implemented as a part of the Semantically-Enhanced Resource Allocator prototype developed within the BREIN European project. The evaluation shows that our prototype is able to react in very short time under changing conditions and avoid SLA violations by rescheduling efficiently the resources.

In order to be profitable, service providers must be able to undertake complex management tasks such as provisioning, deployment, execution and adaptation in an autonomic way. This paper introduces a framework, the Semantically-Enhanced Resource Allocator (SERA), aimed to facilitate service provider management, reducing costs and at the same time fulfilling the QoS agreed with the customers. The SERA assigns resources depending on the information given by service providers according to its business goals and on the resource requirements of the tasks. Tasks and resources are semantically described and these descriptions are used to infer the resource assignments. Virtualization is used to provide a full-customized and isolated virtual environment for each task. In addition, the system supports fine-grain dynamic resource distribution among these virtual environments based on SLAs. The required adaptation is implemented using agents, guarantying to each task enough resources to meet the agreed performance goals.