747 research outputs found
Large Scale In Silico Screening on Grid Infrastructures
Large-scale grid infrastructures for in silico drug discovery open
opportunities of particular interest to neglected and emerging diseases. In
2005 and 2006, we have been able to deploy large scale in silico docking within
the framework of the WISDOM initiative against Malaria and Avian Flu requiring
about 105 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These
achievements demonstrated the relevance of large-scale grid infrastructures for
the virtual screening by molecular docking. This also allowed evaluating the
performances of the grid infrastructures and to identify specific issues raised
by large-scale deployment.Comment: 14 pages, 2 figures, 2 tables, The Third International Life Science
Grid Workshop, LSGrid 2006, Yokohama, Japan, 13-14 october 2006, to appear in
the proceeding
Use of A Network Enabled Server System for a Sparse Linear Algebra Grid Application
Solving systems of linear equations is one of the key operations in linear algebra. Many different algorithms are available in that purpose. These algorithms require a very accurate tuning to minimise runtime and memory consumption. The TLSE project provides, on one hand, a scenario-driven expert site to help users choose the right algorithm according to their problem and tune accurately this algorithm, and, on the other hand, a test-bed for experts in order to compare algorithms and define scenarios for the expert site. Both features require to run the available solvers a large number of times with many different values for the control parameters (and maybe with many different architectures). Currently, only the grid can provide enough computing power for this kind of application. The DIET middleware is the GRID backbone for TLSE. It manages the solver services and their scheduling in a scalable way.La rĂ©solution de systĂšmes linĂ©aires creux est une opĂ©ration clĂ© en algĂšbre linĂ©aire. Beaucoup dâalgorithmes sont utilisĂ©s pour cela, qui dĂ©pendent de nombreux paramĂštres, afin dâoffrir une robustesse, une performance et une consommation mĂ©moire optimales. Le projet GRID-TLSE fournit dâune part, un site dâexpertise basĂ© sur lâutilisation de scĂ©narios pour aider les utilisateurs Ă choisir lâalgorithme qui convient le mieux Ă leur problĂšme ainsi que les paramĂštres associĂ©s; et dâautre part, un environnement pour les experts du domaine leur permettant de comparer efficacement des algorithmes et de dĂ©finir dynamiquement de nouveaux scĂ©narios dâutilisation. Ces fonctionnalitĂ©s nĂ©cessitent de pouvoir exĂ©cuter les logiciels de rĂ©solution disponibles un grand nombre de fois,avec beaucoup de valeurs diffĂ©rentes des paramĂštres de contrĂŽle (et Ă©ventuellement sur plusieurs architectures de machines). Actuellement, seule la grille peut fournir la puissance de calcul pour ce type dâapplications. Lâintergiciel DIETest utilisĂ© pour gĂ©rer la grille, les diffĂ©rents services, et leur ordonnancement efficace
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