Application Specific Courses

NAG would like to determine whether there is demand for training courses related to specific application codes. In particular we are considering the possibility of offering the following courses, in conjunction with Daresbury Laboratory.

Computational Chemistry

The Computational Chemistry course provides an overview of the methods and capabilities of modern computational chemistry codes that are suitable to run on a capability facility such as HECToR. The course includes both quantum chemistry as well as molecular simulation codes. After familiarising the participants with the basics of parallel computing and the philosophy behind the relevant toolkits, such as the Global Arrays, the course proceeds with the molecular simulation codes DL_POLY and NAMD. More briefly GROMACS and Amber are introduced. From the quantum chemistry arena the GAMESS-UK and NWChem codes are discussed. Some details about MOLPRO and MOLCAS are discussed as well.


Content will include an overview of CFD methods, including an assessment of incompressible and compressible techniques. An overview of parallelisation strategies focusing on both structured and unstructured grids will be provided. The key implementation details of a number of practical algorithms will be provided. Practical sessions in which the students have the opportunity to perform parallel CFD simulations on appropriate target architecture. On completion of this course students should be able to:
  1. Demonstrate understanding of incompressible and compressible CFD methods.
  2. Demonstrate understanding of current status in parallel CFD.
  3. Understanding of partitioning strategies for computational grids.
  4. Understanding of explicit, implicit and multigrid algorithms.
  5. Understand algorithmic implications of parallel decomposition.

Register Your Interest

If you would be interested in attending any of these courses during 2009, or would like the CSE service to offer training for any other application codes, please email the HECToR Training Team.