This workshop is a joint event between the French PATC and the Ile-de-France CECAM center (CECAM-FR-IdF). It is aimed at presenting a critical review of the codes used on Curie@TGCC (and more generally on the Tier-0 machines) in the field of atomic and molecular calculations.  This will cover mainly but not exclusively electronic structure calculations and ab-initio and classical molecular dynamics. Selected specialists of the different codes available on Curie will present the best practices and the best performances that can be gained from them, as well as the grand scientific challenges that they make possible to address in the framework the current HPC machines. The meeting will end with a collective reflection on the evolution of the methods and of the codes in the next years, in order to identify the ones that should be supported and promoted by the community for future development and applications on highly parallel machines.

Learning outcome:

Knowledge of the capabilities of the atomic and molecular calculation codes available on the Tier-0 machines and best practice to get the maximum from them.

Prerequisite:

The participants should be familiar with computational approaches in chemistry, in particular ab-initio and/or molecular modelling methods.

Starts
Ends
CET
TGCC
Bât. TGCC, CEA / DAM Ile de France, Bruyères-le-Châtel – 91297 Arpajon Cedex – France

Program:

June 10:

 9h - 12h: presentation of the TGCC and of the CECAM IDF node.

          Visit the machine room

14h - 17h: Presentation of different atomic and molecular codes available on Curie.

June 11:

9h - 12h: Presentation of different atomic and molecular codes availabile on Curie.

14h -17h: Discussion session: codes for the future.

Codes to be presented

Shorter presentations of other codes are possible, please conatc Daniel Borgis (daniel.borgis@ens.fr

MOLCAS Marie-Bernadette Lepetit
MOLPRO Céline Léonard
CRYSTAL Frédéric Labat and Marie-Bernadette Lepetit
VASP Christophe Domain
ABINIT Marc Torrent
Quantum ESPRESSO, CP2K, CPMD Ari Seitsonen an Rodophe Vuilleumier
GROMACS Mounir Tarek
TurboMole Valérie Brenner
GAUSSIAN TBC
NAMD TBC

 

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