Programme

The Supercomputing and eScience program's research plan has been designed with the goal of encouraging interaction and cooperation between the various groups involved in the project, including both the users and providers of supercomputing technology.

The program emphasizes active integration of knowledge and technology, cooperation for the improvement of supercomputing, and exchange of experience.

Basic Supercomputing Research

The research is structured on the following main guidelines:

  • Uniprocessor and multiprocessor architecture, including microarchitecture, memory hierarchy, and interconnection networks at different levels.
  • Performance analysis and prediction tools.
  • Programming models for multicore and multiprocessor architectures.
  • Compilers and runtime systems.
  • Parallel processing.
  • Analysis and optimization of application kernels on supercomputers.

Life Sciences

The Life Sciences workpackage is centered on the creation of a software platform capable of variable-resolution simulation of RNA-based cellular mechanisms.

The following list outlines the basic research structure and goals:

  • Development of automated tools for preparation and analysis of macromolecular dynamics simulations, focusing especially on large systems.
  • Development of tools to determine "uniquely" structured RNA sequences.
  • Development of a methodology for nucleosome location and for determination of their capacity for remodeling.
  • Implementation and integration of extraction methods for evolutionary information with the goal of predicting interaction guidelines at the genomic scale.
  • Development of methods to study alternative splicing regarding location, determination of structural impact (in the case of translated RNA sequences), and the function of regulation routes (via iRNA or triples).
  • Simulation of integrated gene control system behaviors based on both proteins (classic method) and RNA.

The development of all the aforementioned tehcniques will make the production of variable-resolution simulations in concrete systems possible, requiring a great amount of computational capacity.

Earth Sciences

Access to supercomputing resources allows for a series of numerical experiments in Earth Sciences, focusing especially on improving the spacial resolution and calculation time for the experiments. 

The list below outlines the main points upon which the research will be structured:

  • Improvement of atmospheric models' parallel performance: this seeks to achieve an efficient use of the Earth Science models using a large number of processors for simulations with high spatial and temporal resolution.
  • Global Climate Simulations: creating high resolution (2◦x2.5◦) global climate simulations for the period of 1950-2050. Analysis of trends (at tropopause height) of the dominant modes of variability and extra-tropical circulation in the upper troposphere. Characterization of the jet stream. Analysis of the ENSO signal in tropospheric temperatures.
  • Regional Climate Simulations: generating regional climate simulations by dynamic 'downscaling' in Europeand the Mediterranean (10-20 km) from 1950-2050. Analysis and interpretation of the regional response to climate change. Trends in extreme precipitation, heat waves, droughts, and regional air pollution.
  • Development of an air quality prediction system for Spain to provide high-spatial resolution predictions in the Iberian Peninsula, Balearic Islands, and Canary Islands.

Astrophysics

The Astrophysics work package is based on the following research guidelines:

  • Designing parallel algorithms to create the initial conditions for high-resolution cosmological simulations.
  • Parallel coding to resolve problems in fluid astrophysics with magnetic fields and radiation transfer.
  • Simulation code, analysis software, and graphic imaging parallelization and optimization.
  • Optimization, implementation, and use of the Gaia mission simulator.
  • Optimization, implementation, and testing of the Gaia Global Iterative Solution.
  • Generate simulations in response to computational demands towards the study of the behavior and failures of these massively parallel systems, deriving conclusions in regard to the characteristics of the new supercomputer architectures which may be developed in the future.
  • Simulations of relativistic extragalactic jets.
  • Simulations of the origins of gamma ray bursts.
  • Simulations of astrophysical  sources of gravitational radiation and analysis of the properties of gravitational radiation emission.
  • Numerical relativity.
  • Simulations of star formation in galaxies.
  • Simulations of the formation and evolution of galaxies.
  • Simulations of the structure of the Universe in grand scale.

Engineering

The Engineering research plan will focus on the simulation of large-scale turbulent flows, specifically:

  • Direct and large scale simulation (DNS and LES) of flows at high Reynolds numbers, and post-processing of the results to obtain information about the mechanics involved.
  • Extension of these techniques to more complicated geometries, including charged particle flows.
  • Optimization of the resulting codes in both the simulation and post-processing of new architectures, including thousands of processors.
  • Direct numerical simulation of complex fluid-solid systems.
  • Direct numerical simulation of geometric flows with multiple non homogeneous directions.
  • Analysis, visualization and post-processing of data generated through direct simulation.

Material Sciences

The main research lines which structure the research activities are listed below:

  • Numerical methods of solving quantum mechanical equations of electrons and atomic nuclei, to address systems with a large number of atoms.
  • Development of atomic-level simulation tools to study the behavior of materials and other condensed matter systems (solids, liquids, gases) using ab-initio methods.
  • Design, development and optimization of codes to generate simulations, including the parallelization of these simulations, in collaboration with the BSC.
  • Development, maintenance and distribution of the SIESTA code for ab-initio simulations of materials and other condensed systems.
  • Applications: simulation of physical and chemical processes at the atomic scale in the field of materials science, among other areas including biology, chemistry, mineralogy, nanoscience, etc...
  • Interaction with experimental groups to support the interpretation of the results, such as in the area of ​​proximity microscopies (Scanning Tunneling Microscopy - STM, and related).