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
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
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:
- Demonstrate understanding of incompressible and compressible CFD
- Demonstrate understanding of current status in parallel CFD.
- Understanding of partitioning strategies for computational
- Understanding of explicit, implicit and multigrid
- 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