Section: Other Grants and Activities
NOSSI: New platform for parallel, hybrid quantum/classical simulations
Participants : Olivier Coulaud, Aurélien Esnard, Damien Genet.
Grant: ANR 2007 – CIS
Dates: 2008 – 2010
Partners: CPMOH (Bordeaux, UMR 5098), DRIMM, IMPREM (leader of the project, Pau, UMR 5254), Institut Néel ( Grenoble, UPR2940)
Overview: Physicists, chemists and computer scientists join forces in this project to further design high performance numerical simulation of materials, by developing and deploying a new platform for parallel, hybrid quantum/classical simulations. The platform synthesizes established functions and performances of two major European codes, SIESTA and DL-POLY, with new techniques for the calculation of the excited states of materials, and a graphical user interface allowing steering, visualization and analysis of running, complex, parallel computer simulations.
The platform couples a novel, fast TDDFT (Time dependent density functional theory) route for calculating electronic spectra with electronic structure and molecular dynamics methods particularly well suited to simulation of the solid state and interfaces.
The software will be capable of calculating the electronic spectra of localized excited states in solids and at interfaces. Applications of the platform include hybrid organic-inorganic materials for sustainable development, such as photovoltaic materials, bio- and environmental sensors, photocatalytic decontamination of indoor air and stable, non-toxic pigments.
NUMASIS: adaptation and optimization of the applicative performance on NUMA architectures
Participants : Abdou Guermouche, Jean Roman.
Dates: 2006 – 2009
Partners: BULL, TOTAL, BRGM, CEA, ID-IMAG (leader of the project), PARIS (IRISA), RUNTIME (INRIA Bordeaux - Sud-Ouest)
Overview: The multiprocessor machines of tomorrow will rely on an NUMA architecture introducing multiple levels of hierarchy into computers (multimodules, chips multibody, multithreading material, etc). To exploit these architectures, parallel applications must use powerful runtime supports making possible the distribution of execution and data streams without compromising their portability. Project NUMASIS proposes to evaluate the functionalities provided by the current systems, to apprehend the limitations, to design and implement new mechanisms of management of the processes, data and communications within the basic softwares (operating system, middleware, libraries). The target algorithmic tools that we retained are parallel linear sparse solvers with application to seismology.
SOLSTICE: High performance solvers for frontier simulations
Participants : Abdou Guermouche, Luc Giraud, Jean Roman.
Dates: 2006 – 2010
Partners: CERFACS, EADS IW, EDF R&D SINETICS, INRIA Rhône-Alpes and LIP, INPT/IRIT, CEA/CESTA, CNRS/GAME/CNRM
Overview: New advances in high-performance numerical simulation require the continuing development of new algorithms and numerical methods. These technologies must then be implemented and integrated into real-life parallel simulation codes in order to address critical applications that are at the frontier of our know-how. The solution of sparse systems of linear equations of (very) large size is one of the most critical computational kernel in terms of both memory and time requirements. Three-dimensional partial differential equations (3D-PDE) are particularly concerned by the availability of efficient sparse linear algorithms since the numerical simulation process often leads to linear systems of 10 to 100 million variables that need to be solved many times. In a competitive environment where numerical simulation becomes extremely critical compared to physical experimentation, very precise models involving a very accurate discretisation are more and more critical. The objective of our project is thus both to design and develop high-performance parallel linear solvers that will be efficient to solve complex multiphysic and multiscale problems of very large size. To demonstrate the impact of our research, the work produced in the project will be integrated in real simulation codes to perform simulations that could not be considered with today's technologies.