Transparent Orchestration of Task-based Parallel Applications in Containers Platforms

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 (COMPSs) programming model and runtime, which provides a straightforward way to develop task-based parallel applications from sequential codes, and containers management platforms that ease the deployment of applications in computing environments (as Docker, Mesos or Singularity). This framework provides scientists and developers with an easy way to implement parallel distributed applications and deploy them in a one-click fashion. We have built a prototype which integrates COMPSs with different containers engines in different scenarios: i) a Docker cluster, ii) a Mesos cluster, and iii) Singularity in an HPC cluster. We have evaluated the overhead in the building phase, deployment and execution of two benchmark applications compared to a Cloud testbed based on KVM and OpenStack and to the usage of bare metal nodes. We have observed an important gain in comparison to cloud environments during the building and deployment phases. This enables better adaptation of resources with respect to the computational load. In contrast, we detected an extra overhead during the execution, which is mainly due to the multi-host Docker networking.This work is partly supported by the Spanish Government through Programa Severo Ochoa (SEV-2015-0493), by the Spanish Ministry of Science and Technology through TIN2015-65316 project, by the Generalitat de Catalunya under contracts 2014-SGR-1051 and 2014-SGR-1272, and by the European Union through the Horizon 2020 research and innovation program under grant 690116 (EUBra-BIGSEA Project). Results presented in this paper were obtained using the Chameleon testbed supported by the National Science Foundation.Peer ReviewedPostprint (author's final draft

Computational Strategies for Scalable Genomics Analysis.

The revolution in next-generation DNA sequencing technologies is leading to explosive data growth in genomics, posing a significant challenge to the computing infrastructure and software algorithms for genomics analysis. Various big data technologies have been explored to scale up/out current bioinformatics solutions to mine the big genomics data. In this review, we survey some of these exciting developments in the applications of parallel distributed computing and special hardware to genomics. We comment on the pros and cons of each strategy in the context of ease of development, robustness, scalability, and efficiency. Although this review is written for an audience from the genomics and bioinformatics fields, it may also be informative for the audience of computer science with interests in genomics applications

funcX: A Federated Function Serving Fabric for Science

Exploding data volumes and velocities, new computational methods and platforms, and ubiquitous connectivity demand new approaches to computation in the sciences. These new approaches must enable computation to be mobile, so that, for example, it can occur near data, be triggered by events (e.g., arrival of new data), be offloaded to specialized accelerators, or run remotely where resources are available. They also require new design approaches in which monolithic applications can be decomposed into smaller components, that may in turn be executed separately and on the most suitable resources. To address these needs we present funcX---a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. funcX's endpoint software can transform existing clouds, clusters, and supercomputers into function serving systems, while funcX's cloud-hosted service provides transparent, secure, and reliable function execution across a federated ecosystem of endpoints. We motivate the need for funcX with several scientific case studies, present our prototype design and implementation, show optimizations that deliver throughput in excess of 1 million functions per second, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than more than 130000 concurrent workers.Comment: Accepted to ACM Symposium on High-Performance Parallel and Distributed Computing (HPDC 2020). arXiv admin note: substantial text overlap with arXiv:1908.0490

IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in Materials Science

"Science gateway" (SG) ideology means a user-friendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds, clusters), where researchers can focus on their scientific goals and less on peculiarities of software/DCI. "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis of WS-PGRADE and gUSE technologies, where WS-PGRADE is designed for science workflow operation and gUSE - for smooth integration of available resources for parallel and distributed computing in various heterogeneous distributed computing infrastructures (DCI). The typical scientific workflows with possible scenarios of its preparation and usage are presented. Several typical use cases for these science applications (scientific workflows) are considered for molecular dynamics (MD) simulations of complex behavior of various nanostructures (nanoindentation of graphene layers, defect system relaxation in metal nanocrystals, thermal stability of boron nitride nanotubes, etc.). The user experience is analyzed in the context of its practical applications for MD simulations in materials science, physics and nanotechnologies with available heterogeneous DCIs. In conclusion, the "science gateway" approach - workflow manager (like WS-PGRADE) + DCI resources manager (like gUSE)- gives opportunity to use the SG portal (like "IMP Science Gateway Portal") in a very promising way, namely, as a hub of various virtual experimental labs (different software components + various requirements to resources) in the context of its practical MD applications in materials science, physics, chemistry, biology, and nanotechnologies.Comment: 6 pages, 5 figures, 3 tables; 6th International Workshop on Science Gateways, IWSG-2014 (Dublin, Ireland, 3-5 June, 2014). arXiv admin note: substantial text overlap with arXiv:1404.545

High Energy Physics Forum for Computational Excellence: Working Group Reports (I. Applications Software II. Software Libraries and Tools III. Systems)

Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP community to develop an effective response to a series of expected challenges. In order to help shape the desired response, the HEP Forum for Computational Excellence (HEP-FCE) initiated a roadmap planning activity with two key overlapping drivers -- 1) software effectiveness, and 2) infrastructure and expertise advancement. The HEP-FCE formed three working groups, 1) Applications Software, 2) Software Libraries and Tools, and 3) Systems (including systems software), to provide an overview of the current status of HEP computing and to present findings and opportunities for the desired HEP computational roadmap. The final versions of the reports are combined in this document, and are presented along with introductory material.Comment: 72 page