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

gcodeml: A Grid-enabled Tool for Detecting Positive Selection in Biological Evolution

One of the important questions in biological evolution is to know if certain changes along protein coding genes have contributed to the adaptation of species. This problem is known to be biologically complex and computationally very expensive. It, therefore, requires efficient Grid or cluster solutions to overcome the computational challenge. We have developed a Grid-enabled tool (gcodeml) that relies on the PAML (codeml) package to help analyse large phylogenetic datasets on both Grids and computational clusters. Although we report on results for gcodeml, our approach is applicable and customisable to related problems in biology or other scientific domains.Comment: 10 pages, 4 figures. To appear in the HealthGrid 2012 con

Technical support for Life Sciences communities on a production grid infrastructure

Production operation of large distributed computing infrastructures (DCI) still requires a lot of human intervention to reach acceptable quality of service. This may be achievable for scientific communities with solid IT support, but it remains a show-stopper for others. Some application execution environments are used to hide runtime technical issues from end users. But they mostly aim at fault-tolerance rather than incident resolution, and their operation still requires substantial manpower. A longer-term support activity is thus needed to ensure sustained quality of service for Virtual Organisations (VO). This paper describes how the biomed VO has addressed this challenge by setting up a technical support team. Its organisation, tooling, daily tasks, and procedures are described. Results are shown in terms of resource usage by end users, amount of reported incidents, and developed software tools. Based on our experience, we suggest ways to measure the impact of the technical support, perspectives to decrease its human cost and make it more community-specific.Comment: HealthGrid'12, Amsterdam : Netherlands (2012

Using registries to integrate bioinformatics tools and services into workbench environments

The diversity and complexity of bioinformatics resources presents significant challenges to their localisation, deployment and use, creating a need for reliable systems that address these issues. Meanwhile, users demand increasingly usable and integrated ways to access and analyse data, especially within convenient, integrated “workbench” environments. Resource descriptions are the core element of registry and workbench systems, which are used to both help the user find and comprehend available software tools, data resources, and Web Services, and to localise, execute and combine them. The descriptions are, however, hard and expensive to create and maintain, because they are volatile and require an exhaustive knowledge of the described resource, its applicability to biological research, and the data model and syntax used to describe it. We present here the Workbench Integration Enabler, a software component that will ease the integration of bioinformatics resources in a workbench environment, using their description provided by the existing ELIXIR Tools and Data Services Registry

A Formal Approach to Support Interoperability in Scientific Meta-workflows

Scientific workflows orchestrate the execution of complex experiments frequently using distributed computing platforms. Meta-workflows represent an emerging type of such workflows which aim to reuse existing workflows from potentially different workflow systems to achieve more complex and experimentation minimizing workflow design and testing efforts. Workflow interoperability plays a profound role in achieving this objective. This paper is focused at fostering interoperability across meta-workflows that combine workflows of different workflow systems from diverse scientific domains. This is achieved by formalizing definitions of meta-workflow and its different types to standardize their data structures used to describe workflows to be published and shared via public repositories. The paper also includes thorough formalization of two workflow interoperability approaches based on this formal description: the coarse-grained and fine-grained workflow interoperability approach. The paper presents a case study from Astrophysics which successfully demonstrates the use of the concepts of meta-workflows and workflow interoperability within a scientific simulation platform

Towards optimising distributed data streaming graphs using parallel streams

Modern scientific collaborations have opened up the op-portunity of solving complex problems that involve multi-disciplinary expertise and large-scale computational experi-ments. These experiments usually involve large amounts of data that are located in distributed data repositories running various software systems, and managed by different organi-sations. A common strategy to make the experiments more manageable is executing the processing steps as a work-flow. In this paper, we look into the implementation of fine-grained data-flow between computational elements in a scientific workflow as streams. We model the distributed computation as a directed acyclic graph where the nodes rep-resent the processing elements that incrementally implement specific subtasks. The processing elements are connected in a pipelined streaming manner, which allows task executions to overlap. We further optimise the execution by splitting pipelines across processes and by introducing extra parallel streams. We identify performance metrics and design a mea-surement tool to evaluate each enactment. We conducted ex-periments to evaluate our optimisation strategies with a real world problem in the Life Sciences—EURExpress-II. The paper presents our distributed data-handling model, the op-timisation and instrumentation strategies and the evaluation experiments. We demonstrate linear speed up and argue that this use of data-streaming to enable both overlapped pipeline and parallelised enactment is a generally applicable optimisation strategy