Annual Report 2008

Computer Applications in Science & Engineering Department

Report of Research Activities 2008

Aim And Structure of the Department

The CASE Department mission is to develop computational tools capable of running with the highest performance standards in large supercomputers. The objective is to simulate those complex physical systems present in Science and Technology that require large computational power. The objectives of the CASE department can therefore only be met when strong collaboration links with scientific and industrial partners are formed: CASE’s scientific staff provides its background in computational methods while the partners bring the target problems and the expertise in their own application fields. By “computational methods” are understood Physical models, Mathematical and Numerical tools, Programming Strategies and Parallelization and Applications Performance Analysis.

The scientific field of the Department is High Performance Computational Mechanics (HPCM). According to Oden et al. (2003), Computational Mechanics (CM) is a discipline on its own, being a sub-branch of Theoretical and Applied Mechanics (TAM). TAM is the part of Theoretical Physics that studies the systems governed by forces and conservation principles. CM is that sub-discipline of TAM concerned with the use of computational methods and devices to study events governed by the principles of mechanics. HPCM is CM, but with a strong component in adapting mathematical models, numerical and solution schemes and programming techniques to high end parallel computers. The final objective of HPCM is to develop Computer Simulations of Physical Processes in HPC architectures.

The Department acted during 2008 primarily through projects, which can be grouped as follows:

Science driven projects:

Involve partnerships with university research groups, financed by governmental (Spanish and CE) programmes. They lie in the following areas: astrophysics, quantum mechanics, material sciences, fluid mechanics, etc. These projects typically have high social impact and are the “support” that BSC provides to Spanish research groups of excellence.

Industry driven projects

Involve industrial partnerships for applied research. Additionally to governmental funding, they can be directly financed by industries. They tend to lie in the following sectors: aerospace, energy, naval, etc. These projects reflect the commitment of the BSC-CNS to improving the Spanish industrial sectors.

Basic research projects

These projects are absolutely necessary to enforce the other two. They are generated internally or by collaboration with other BSC-CNS groups, following lines such as Mesh Generation, Optimization, Algebraic Solvers, Stabilization, etc.

The CASE Department has two research groups: High Performance Computational Mechanics and Physical and Numerical Modelling. Both groups have combined activities, covering a wide range from basic consulting up to writing parallel Computational Mechanics codes. The Department is the developer of the BSiT code for the REPSOL oil company (Reverse Time Migration) and co-developer of SIESTA (ab-initio simulations) and EUTERPE and BIT1 (Plasma Physics, co-developed by Max Planck Institute and CIEMAT). The main tool for general HPCM simulations is the in-house code Alya System, which is widely used in CASE projects.

During 2008, the CASE Department took part in the following projects:

  • Distributed European Infrastructure for Supercomputing Applications (DEISA). Financed by the EC.
  • Partnership for Advanced Computing in Europe (PRACE). Financed by the EC.
  • Waste-to-Plastics (W2PLASTICS) for plastics recycling. Financed by the EC.
  • EU fusion for ITER applications (EUFORIA). Financed by the EC.
  • European Theoretical Spectroscopy Facility (ETSF). Financed by the EC.
  • Diseño óptimo de la climatización mediante métodos de dinámica computacional de fluidos (OPTIDIS). Financed by the Spanish Ministry of Science and Innovation.
  • Supercomputación y eCiencia CONSOLIDER project. Financed by the Spanish Ministry of Science and Innovation.
  • KALEIDOSCOPE, Reverse time migration in oil prospection. Financed by REPSOL.
  • PULQUI and PUCARÁ, sailing yacht dynamics. Financed by JYD.Research Activities 2008

Research Lines

In the context of BSiT code, different discretization strategies were evaluated and compared, such as Finite Differences and Elements Methods, and new absorbing boundary conditions were studied and...
SIESTA is a widely used ab-initio simulation code with hundreds of users around the world. The CASE Department is co-developer, with the main task of improving its parallel performance. The...
Intensive use of HPC in CM gives a different perspective to the design of new algebraic solvers and solving strategies. This research line is a very important one because of its ubiquity: every time...

Application Lines

A particularly hard bottleneck in CM simulations is the pre-processing stage of complex geometries. During 2008 new lines in this direction were opened. The selected approaches are body-fitted and...
These problems are found in many fields, both in science and industry. In 2008, the activities of the CASE Department were focused on the efficiency of the Alya System and the validation of the...
By simulating flows in cities and small areas, governmental organizations can assess a great variety of scenarios. Contaminant dispersion or air currents around buildings are important items in the...
Biomechanics projects are strategic to CASE, where communication skills between researchers of completely different background are put to the test. During 2008, three projects in Biomechanics were...
Reverse Time Migration is the science that entails rapid numerical computations that help analyses of geophysical data and observations. High-performance computing is involved, due to the size and...
The use of Time Depending Density Functional Theory is at the moment one of the most used tools to get accurate and reliable predictions for excited-state properties in solid state physics, chemistry...