Work program
This project will be organized around six main tasks.
Task one involves all partners equally and concerns the overall design of the project. It will provide a detailed roadmap for the specifications of the platform and the ExaViz toolkits, including the design of the component-based model, the specifications for post-processing, analysis and visualization components for molecular dynamics and NMR applications.
Task two deals with analysis and 3D visualization of molecular data, driven by LIFO. We propose a generic environment for interactive molecular data analysis and visualization, taking for input dynamic (empirical) or static (ab initio) simulation results. This task will be carried out in close collaboration with Prof. Ertl’s group in Stuttgart, an expert in visual analytics. It will provide a set of pertinent analysis and visualization components targeting molecular and NMR applications. Demonstrators will be developed for validation.
Task three, driven by MOAIS, will experiment the in situ visualization paradigm in the context of large molecular dynamics simulations. The goal is to identify the appropriate level of data to be saved and the filtering codes that may be necessary to efficiently plug into the simulation. We will experiment two different coupling approaches. In the first one data are simply saved to disk, then post-processed for analysis and visualization using the ExaViz platform. In the second one, data are directly transferred from the simulation to the Exaviz platform enabling the user to monitor the application state.
Task four aims at making ExaViz results available on a variety of platforms and is driven by LIMSI. In addition to the classical desktop environment, we will enable access to ExaViz from light devices (tactile mobile devices, web interface), and from a virtual reality context, providing demonstrators for validation.
Task five deals with two grand challenge applications and a demonstrator, defined by LBT for life sciences and CEMHTI for materials science. A close link to experiment provides further driving forces for innovative applications.
Task six concerns dissemination and equally involves all partners, including classical academic dissemination via publications, a website targeted for the community, specific dissemination to the materials science community, FlowVR and ExaViz releases, and teaching materials.
This project has a planned duration of four years. LBT is the overall coordinator of the project and will keep track of the overall progress as well as identify bottlenecks and problems based on the interaction with the other partners. LBT will organize and direct coordination meetings, will monitor progress, verifying compliance with the schedule and the supply of the deliverables. Notice that previous experience showed that having the applicative partners coordinating the project can be very effective. Our overall approach is to start from the application to bring true answers to the scientist’s needs.
