Description

The Pôle Modélisation is a mutualized platform managed by members of the Theoretical Chemistry & Modeling group of the Institut des Sciences Moléculaires (UMR 5255).
This High-Performance Computing (HPC) based platform provides hardware and software resources adapted to molecular modeling, expertise in their use and a simple, efficient and effective work environment.
The Pôle Modélisation is a partner of the Mésocentre de Calcul Intensif Aquitain (MCIA)

Expertise

The Pôle Modélisation has an expertise for the management of HPC equipment and concerns all aspects of computation and molecular modeling:

• Definition of HPC needs specific to molecular modeling, design solutions of high performance computers
• Providing expertise in the use of theoretical chemistry methods and techniques for modeling and simulation of chemical and marerial systems
• Solving scientific problems in its technical, human and administrative dimensions
• Guiding the choice of methods and tools relevant to the problem and the architecture of the targeted computing machines
• Design of methods for modeling, calculating and visualizing results
• Assess the quality of the codes, the quality of the results and their interpretation
• Participation in local, national and international research projects and related publications
• Ensure the management of the data lifecycle, their organization, accessibility, monitoring, visualization and backup
• Transfer knowledge and skills in scientific computing through presentation and training
• Technology intelligence on the evolution of the hardware architectures and softwares

Equipment

The gaudi cluster comprises about 1500 CPU-cores spread across 60 compute nodes (see details here).
A large part of the nodes are interconnected by Infiniband.
The storage capacity is about 30 To (RAID5) and an incremental backup (30 To) is performed daily.
A hardware accelerated interactive visualization node provide a way to remotely run 3D accelerated applications. Softwares, including most of the general programming languages, home-made codes developed for particular applications, major scientific codes under license or visualization tools are installed.
As part of the MCIA shared infrastructure, the Pôle Modélisation also gives access to larger HPC and storage facilities (European Grid Infrastructure, iRODS)

Contact	Organizational chart	Address
Dr. Raphaël Méreau raphael.mereau@u-bordeaux.fr Phone: +33 (0)5 4000 2281	click to see	Institut des Sciences Moléculaires Université de Bordeaux / CNRS - UMR 5255 351 Cours de la Libération Bâtiment A12, 3ème étage F-33405 Talence CEDEX