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