Scientific computing

At the end of 2008, a pole of calculation involving the Institute of Physics and Chemistry of Materials of Strasbourg, the Charles Sadron institute, the European School of Chemistry Polymers and Materials was created on the campus of Cronenbourg.

The platform of this pole has for main objective to propose to the community of the users of the successful solutions of calculations of nearness allowing to complete the resources already in position in the various laboratories and to optimize the use of the computers of the national centers.

It consists at present of a cluster HPC (High Performance Computing) of 896 Cores, with network architecture optimized for the applications massively parallel and a system of storage.

▪ Front dual processor server quad Xeon with 8 GB of memory and a local storage space of 300 GB, dedicated to batch service and administration, ▪ of 64 dual processor compute nodes Quad Xeon with 32 GB memory modules for eight and 16 GB for other local storage space and a 500 GB,

▪ of 32 dual processor compute nodes with 6 cores xeon, with 16 knots to 24 GB and 12 GB for others,

▪ a scalable network infrastructure for Infiniband-type calculation part,

▪ a scalable network infrastructure to Gigabit Ethernet for administration and storage,

▪ a shared storage solution with a capacity of 20 TB.

The work of theorists, which are both upstream and support experimental research rely heavily on intensive numerical computation. The studies are based on a strong tradition of research conducted on the determination of the electronic structure, and focus on the study of nanostructures of layered magnetic and optical properties in relation to specific experimental programs, mesoscopic systems and molecular dynamics.

Targeted applications are parallel type, relating to nanoscience with codes like CPMD, CP2K, VASP, SIESTA, Smeagol, FLOWERS, GROMMACS, LAMMPS, CASTEM.

The main themes are simulations by first principles (M. Boero), the ab-initio molecular dynamics (C. Massobrio) spintronics (D. Stoeffler), the electronic structure, magnetism and electric transport (M. Alouani O. Bengone, Y. Dapper, H. Dreyssé), non-local effects in quantum transport (D. Weinmann), simulation of Polymers (J. Baschnagel, H. Meyer).