Categories
seminaire Ă  venir

[SEMINAR] April 18 2023 – Quantum computers: What are they? What are they supposed to be good at? Will they work? đŸ§‘â€đŸ« by Xavier Waintal 

đŸ§‘â€đŸ« Xavier Waintal, CEA Grenoble, PHELIQS
🌎 April 18 2023
☕ 9:30 AM
🏱 Maison de la Simulation, Batiment Digiteo Saclay, Salle Mandelbrot

Abstract

In the last three decades, our ability to build and control quantum states has improved dramatically and could become the basis of a new form of numerical calculation. While these machines are still in their infancy  (no existing quantum computer can multiply 5 by 3), the hope is that for a very specific class of problem, they could be exponentially faster than their classical counterpart. In this talk, I will give an introduction to quantum computing from the point of view of a physicist. In particular I will emphasize how the main quantum computing ressource, entanglement, is also its biggest problem, decoherence.

Categories
seminaire passé seminar

[SEMINAR] March 2023 – Data-driven modelling of hypersonic flows in non-equilibriumÂ đŸ‘©â€đŸ« Taraneh Sayadi

đŸ‘©â€đŸ« Taraneh Sayadi – d’Alembert, Sorbonne University ITV, RWTH-Aachen University
🌎 March 9 2023

Abstract:

At very large Mach numbers, fluid flows are strongly influenced by non-equilibrium gas effects such as finite-rate chemical reactions or internal mode excitation arising from extreme temperatures. These effects have an order-one influence on quantities of interest, such as stability properties, transition and heating and must be taken into account to achieve effective designs, reliable predictions, and successful flow control.  Accurate simulations of these flows rely on detailed thermochemical gas models (look-up libraries), which dramatically increase the cost of the underlying calculations. In this talk I will first present state-of-the-art detailed simulations of such complex flows and the incurring cost, motivating the second part of the talk where I will present a novel model-agnostic data-driven technique to extract a surrogate of the thermochemical models, reducing the cost of the simulations considerably while maintaining accuracy. 

Slides:

Categories
Non classé seminaire passé seminar

[SEMINAR] January 2023 – Simulations numĂ©riques ab initio de l’irradiation ionisante de la matiĂšreÂ đŸ§‘â€đŸ« AurĂ©llien de la Lande

đŸ§‘â€đŸ« AurĂ©lien de la Lande, CNRS
🌎 January 25 2023

Nous avons dĂ©veloppĂ© Ă  l’Institut de Chimie Physique d’Orsay des approches de simulation ab initio originales pour simuler le dĂ©pĂŽt d’énergie par des ions rapides ou des photons XUV dans des systĂšmes molĂ©culaires de grandes tailles, tels que ceux rencontrĂ©s en biologie1. Durant ce sĂ©minaire, nous intro- duirons les Ă©quations du mouvement des Ă©lectrons dans le cadre de la thĂ©orie de la fonctionnelle de la densitĂ©2. 

Nos codes de simulation reposent sur de nouveaux algorithmes de la thĂ©orie de la fonctionnelle de la densitĂ© dĂ©pendant du temps permettant de simuler des systĂšmes de taille nanomĂ©trique et inhomo- gĂšnes3,4. L’une des astuces principales est de recourir Ă  des densitĂ©s Ă©lectroniques auxiliaires permettant de calculer la rĂ©pulsion coulombienne et les effets liĂ©s Ă  la nature quantique des Ă©lectrons (Ă©change et corrĂ©lation). Le couplage avec la librairie ScaLapack permet une rĂ©duction importante du cout de calcul du propagateur3. Pour aller plus loin une interface avec la libraire Magma a rĂ©cemment Ă©tĂ© rĂ©alisĂ©e. La rĂ©duction du coĂ»t de calcul est remarquable et permet d’entrevoir des applications sans prĂ©cĂ©dent en terme de taille de systĂšmes simulĂ©s. 

J’illustrerai l’apport de ces approches par diverses Ă©tudes rĂ©centes du groupe. Un premier exemple a trait Ă  l’irradiation comparĂ©e d’oligomĂšres d’ADN solvatĂ©s par des protons, de noyaux d’hĂ©lium ou de carbone (Fig. 1)5. L’étude a permis de mettre en Ă©vidence des processus clĂ©s de l’étape physique de l’irradiation ; par exemple le mĂ©canisme d’ionisation par flux-et-reflux du nuage Ă©lectronique, la localisation des Ă©lectrons secondaires ou encore les probabilitĂ©s d’ionisation des bases d’ADN ou du solvant5. Dans un second exemple je mettrai en Ă©vidence un effet de taille remarquable lors le processus d’ionisation d’acide aminĂ©s, de peptides et de protĂ©ines par des photons ionisant XUV. Cette dĂ©couverte permet de faire des hypothĂšses sur les sites d’ionisation primaires possibles du milieu cellulaire par ce type de rayonnement. 

Categories
Non classé seminaire passé

[SEMINAR] January 2023 – Vers une accĂ©lĂ©ration de la mise Ă  l’équilibre des modĂšles de climat đŸ‘©â€đŸ« by Julie DESHAYES

đŸ‘©â€đŸ« Julie Deshayes, CNRS
🌎 January 2023

Abstract:

La modĂ©lisation du climat terrestre est incontournable pour planifier l’adaptation et la mitigation du changement climatique. La rĂ©alisation de scĂ©narios du climat futur a un coĂ»t numĂ©rique consĂ©quent, mĂȘme Ă  basse rĂ©solution spatiale (de l’ordre de 1°). L’essentiel de la consommation en calcul et stockage est consacrĂ©e Ă  la mise Ă  l’équilibre du modĂšle (en particulier sa composante ocĂ©anique) et Ă  la calibration des paramĂštres. En collaboration avec Martial Mancip, et grĂące au soutien du programme PNRIA du CNRS, nous avons commencĂ© Ă  Ă©laborer une solution, basĂ©e sur des mĂ©thodes innovantes (statistiques avancĂ©es et issues de l’intelligence artificielle), pour accĂ©lĂ©rer la mise Ă  l’équilibre de l’ocĂ©an du modĂšle de climat de l’IPSL. L’idĂ©e est de disposer d’un modĂšle d’infĂ©rence qui extrapole une sĂ©rie de pas de temps de simulation (en mois/annĂ©es), puis rĂ©injecte la solution extrapolĂ©e dans le modĂšle climatique pour effectuer de nouvelles Ă©tapes de simulation. Ces deux Ă©tapes seraient rĂ©pĂ©tĂ©es autant de fois que nĂ©cessaire pour obtenir un algorithme stable qui converge vers une solution physiquement admissible comparable aux Ă©quilibres complets, tout en rĂ©duisant considĂ©rablement le nombre de pas de temps calculĂ©s explicitement avec le modĂšle. La rĂ©duction du temps de calcul explicite par le modĂšle climatique (opĂ©rĂ© sous CPU), qui est plus coĂ»teux que l’infĂ©rence par les techniques de Data Science (rĂ©alisĂ©e sous GPU), conduit Ă  une amĂ©lioration de la frugalitĂ© du calcul numĂ©rique de la modĂ©lisation climatique.

Categories
seminaire passé

[SEMINAR] March 2020 – Two-level Coarse Corrected Optimized Schwarz Methods using PETSc đŸ§‘â€đŸ« Serge Van Criekingen

đŸ§‘â€đŸ« Serge Van Criekingen, IDRIS, France
🌎 March 2020

Abstract

Parallel Schwarz-type domain decomposition methods are based on an iterative process where, at each iteration, a local solve is simultaneously performed on each of the (possibly overlapping) subdomains, using interface values previously computed on neighboring subdomains. The reference method in this framework is the Restricted Additive Schwarz (RAS) method, implemented as a preconditioner in the PETSc library. Using existing PETSc tools, we here implement two improvements to this method: a new coarse correction to obtain a two-level scalable method, as well as optimized transmission conditions, resulting in an Optimized 2-level Restricted Additive Schwarz method.

The first improvement, namely the introduction of a coarse correction to insure scalability, is wellknown and due to that fact that, in the case of elliptic problems, information is only transferred from each subdomain to its direct neighbors at each iteration of a 1-level method such as RAS. This makes the number of iterations grow with the number of subdomains. Scalability is achieved by introducing a coarse grid on which a reduced-size calculation is performed, yielding a coarse correction at each iteration of the solution process. Such a 2-level method permits global propagation of the iterative corrections throughout the entire domain, leading to the scalability of the method. Many choices for the coarse grid point locations are possible, and we here follow a method introduced by M.J. Gander et al. yielding a reduced number of iterations.

The second improvement, namely optimized transmission conditions, stems from the idea that the transmission conditions used in the iterative process at subdomain interfaces can also be chosen such as to reduce the number of iterations. In our case, we consider Robin transmission conditions instead of the classical Dirichlet ones, i.e. a well-chosen combination of Dirichlet and Neumann values at subdomain interfaces. A good choice of the Robin coefficient representing the relative weight of Dirichlet and Neumann values permits minimizing the number of iterations, which led to the name Optimized Schwarz Methods.

We combine these two improvements and apply them to a 2D Laplace test case up to 16,384 CPU cores. We obtain substantially improved computation times, comparable to the ones obtained with the multigrid library HYPRE interfaced by PETSc. This is significant in that Schwarz-type domain decomposition methods were up to now not considered competitive with multigrid methods on this type of problem. Furthermore, we extend the method to non-symmetric problems, adding an advection term to the Laplacian, and investigate various ways of adapting the coarse space.

Categories
seminaire passé

[SEMINAR] January 2023 – Gestion des IO parallĂšle en modĂ©lisation du climat – la bibliothĂšque XIOS đŸ§‘â€đŸ« Yann MEURDESOIF

đŸ§‘â€đŸ« Yann Meurdesoif, Researcher at the Laboratoire des Sciences du Climat et l’Environnement (LSCE)
🌎 January 2023

Abstract:

XIOS est un nouvel outil dĂ©veloppĂ© Ă  l’IPSL (Institut Pierre Simon Laplace) destinĂ© Ă  gĂ©rer efficacement les sorties fichiers des modĂšles de simulations climatiques. Il vise deux principaux objectifs :

  • Souplesse d’utilisation, grĂące Ă  une description externe des I/O sous forme d’un fichier XML hiĂ©rarchisĂ© et d’une API fortran permettant de complĂ©ter ces informations Ă  partir des codes.
  • Performance : des cƓurs de calculs sont exclusivement dĂ©diĂ©s Ă  la gestion des Ă©critures via une technologie client/serveur, les donnĂ©es Ă©tant transmises des clients (code de calcul) vers les serveurs (cƓurs I/O) par des communications MPI asynchrones non bloquantes. L’Ă©criture des fichiers se fait alors en tĂąche de fond, en mĂȘme temps que les calculs. Lors des phases d’Ă©criture, XIOS exploite Ă©galement le parallĂ©lisme du systĂšme de fichier via l’utilisation des bibliothĂšques netcdf4/hdf5 parallĂšle, permettant Ă  plusieurs processus d’Ă©crire simultanĂ©ment dans un mĂȘme fichier, et agrĂ©geant ainsi la bande passante I/O vers les supports matĂ©riels.

Slides:

Categories
Non classé seminaire passé

[SEMINAR] December 2012 – Software optimization for petaflops/s scale Quantum Monte Carlo simulations đŸ§‘â€đŸ« by Anthony SCEMAMA

đŸ§‘â€đŸ« Anthony Scemama, Research Engineer at the Laboratoire de Chimie et de Physique Quantiques of IRSAMC
🌎 December 2012

Quantum chemistry is known to be one of the grand challenges of modern science since many fundamental and applied fields are concerned (drug design, micro-electronics, nanosciences,…). To investigate all these fascinating problems is a tremendous task since highly accurate solutions of the fundamental underlying Schrödinger equation for a (very) large number of electrons need to be determined. The use of Quantum Monte Carlo methods is an emerging alternative approach to usual methods since they can take advantage of massively parallel architectures. In this talk the QMC=Chem program we develop in Toulouse will be presented, as well as the different strategies we used to reach the petaflops/s scale.

Slides :