Boosting the scaling performance of CASTEP: enabling next generation HPC for next generation science

Dominik Jochym1, Jolyon Aarons2, Keith Refson1, Phil Hasnip2 and Matt Probert2
1Science and Technology Facilities Council,
Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0QX, U.K.
2Department of Physics, University of York, Heslington,
York, YO10 5DD, U.K.

April 02, 2012


This report describes three areas of development to the CASTEP density functional theory code. The main objectives of the work are to: improve I/O performance, produce a parallel efficiency report for users at run-time and further develop the band-parallel capability of CASTEP. In particular, more details will be given on the following developments:

Currently, the I/O improvements and parallel efficiency report have been incorporated into the main CASTEP 6.1 source repository; the band-parallel improvements will be available from CASTEP 7.0.