ExaViz: a Flexible Framework to Analyse, Steer and Interact with Molecular Dynamics Simulations

International audienceThe amount of data generated by molecular dynamics simulations of large molecular assemblies and the sheer size and complexity of the systems studied call for new ways to analyse, steer and interact with such calculations. Traditionally, the analysis is performed off-line once the huge amount of simulation results have been saved to disks, thereby stressing the supercomputer I/O systems, and making it increasingly difficult to handle post-processing and analysis from the scientist's office. The ExaViz framework is an alternative approach developed to couple the simulation with analysis tools to process the data as close as possible to their source of creation, saving a reduced, more manageable and pre-processed data set to disk. ExaViz supports a large variety of analysis and steering scenarios. Our framework can be used for live sessions (simulations short enough to be fully followed by the user) as well as batch sessions (long time batch executions). During interactive sessions, at run time, the user can display plots from analysis, visualise the molecular system and steer the simulation with a haptic device. We also emphasise how a Cave-like immersive environment could be used to leverage such simulations, offering a large display surface to view and intuitively navigate the molecular system

From Sensor to Observation Web with Environmental Enablers in the Future Internet

This paper outlines the grand challenges in global sustainability research and the objectives of the FP7 Future Internet PPP program within the Digital Agenda for Europe. Large user communities are generating significant amounts of valuable environmental observations at local and regional scales using the devices and services of the Future Internet. These communities’ environmental observations represent a wealth of information which is currently hardly used or used only in isolation and therefore in need of integration with other information sources. Indeed, this very integration will lead to a paradigm shift from a mere Sensor Web to an Observation Web with semantically enriched content emanating from sensors, environmental simulations and citizens. The paper also describes the research challenges to realize the Observation Web and the associated environmental enablers for the Future Internet. Such an environmental enabler could for instance be an electronic sensing device, a web-service application, or even a social networking group affording or facilitating the capability of the Future Internet applications to consume, produce, and use environmental observations in cross-domain applications. The term ?envirofied? Future Internet is coined to describe this overall target that forms a cornerstone of work in the Environmental Usage Area within the Future Internet PPP program. Relevant trends described in the paper are the usage of ubiquitous sensors (anywhere), the provision and generation of information by citizens, and the convergence of real and virtual realities to convey understanding of environmental observations. The paper addresses the technical challenges in the Environmental Usage Area and the need for designing multi-style service oriented architecture. Key topics are the mapping of requirements to capabilities, providing scalability and robustness with implementing context aware information retrieval. Another essential research topic is handling data fusion and model based computation, and the related propagation of information uncertainty. Approaches to security, standardization and harmonization, all essential for sustainable solutions, are summarized from the perspective of the Environmental Usage Area. The paper concludes with an overview of emerging, high impact applications in the environmental areas concerning land ecosystems (biodiversity), air quality (atmospheric conditions) and water ecosystems (marine asset management)

PetaFlow: a global computing-networking-visualisation unitwith social impact

International audienceThe PetaFlow application aims to contribute to the use of high performance computational resources forthe benefit of society. To this goal the emergence of adequate information and communication technologies withrespect to high performance computing-networking-visualisation and their mutual awareness is required. Thedeveloped technology and algorithms are presented and applied to a real global peta-scale data intensive scientificproblem with social and medical importance, i.e. human upper airflow modelling