Exploiting Parallel CASTEP on large-scale HPC
Description: CASTEP is a widely use software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. CASTEP can give information about total energies, forces and stresses on an atomic system, as well as calculating optimum geometries, band structures, optical spectra, phonon spectra and much more. It can also perform molecular dynamics simulations.
This two day course will address how best to use CASTEP on parallel computers, with the aim of enabling researchers to perform their more science efficiently. The basics of parallel computing shall be introduced, and then these concepts shall be illustrated with how they apply to CASTEP. This will help researchers not only to choose the best number of processors on which to run their problem, but also to choose the best form of parallelism offered by CASTEP for their system. The course will be given mainly by CASTEP developers.
Aimed at: Anybody wanting to use CASTEP on parallel machines.
Prerequisites: Experience of running CASTEP or another plane-wave DFT code in serial, and knowledge of Linux/Unix. Some experience of running jobs (not necessarily CASTEP) in a parallel environment is desirable, but not required.
Duration: 2 days.
After Course Attendees Will: Be better able to exploit CASTEP efficiently on large scale HPC machines.
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