Section: Application Domains

Nano simulations

Participant : Jean-François Méhaut.

We have analyzed an electronic structure simulation application. The simulation of the structure and of the material property and molecules is based on quantum mechanics and more specifically on Shrodinger's equation. Our aim was to characterize as accurately as possible the performance and the behavior of this application so as to determine its optimal platform configuration. The cluster nodes are hierarchical multi-core SMPs and share a hierarchical memory (NUMA). These experiments have been conducted on two types of NUMA SMPs based either on Intel Itanium or on AMD Opteron CPUs using three different Fortran compilers (two commercial ones and a free one).