Algorithms for Large-Scale First-Principles Molecular Dynamics Applications
Event details
| Date | 07.07.2009 |
| Hour | 11:00 |
| Speaker | Professor Francois Gygi |
| Location |
PH H3 33 (PHYSIQUE) - 3ème étage
|
| Category | Conferences - Seminars |
The availability of petascale computers is expected to dramatically extend the scale and accuracy of first-principles simulations. Efficient use of first-principles simulation codes on large-scale computers requires adapting and sometimes redesigning, numerical algorithms in order to achieve good scalability. We discuss recent progress in the development of parallel algorithms and implementations of First-Principles Molecular Dynamics (FPMD) for operation on parallel
platforms including over 10,000 CPUs. We also discuss the implementation of a client-server approach that allows coupling of FPMD codes with classical molecular dynamics codes. Applications to nanostructures and liquids are used to illustrate the challenges encountered when running large-scale FPMD simulations.
Practical information
- General public
- Free
Contact
- Emilie BERNARD - CECAM