[Q-e-developers] Input to test PHonon bands parallelisation

[Michael Lysaght]

Hi All,

At ICHEC we're focusing on implementing an MPI-based parallelisation of 
'bands' within PHonon and are initially looking to test the work we have 
done on the following subroutines:

cgsolve_all.f90
cch_psi_all.f90
ch_psi_all.f90
ch_psi_all.f90
h_psiq.f90

We have a test case (SiO2) that has 288 bands, but this looks like it's 
too small to see any improvement in performance when scaling over 
multiple MPI processes.

It may well be that the other dimensions for that test case (e.g. npwx = 
5564) are also too small to see any improvement.

So, I was wondering if any of you have any other input data sets for 
PHonon that you could provide me with that represent a bigger problem 
size for testing bands parallelization?

Any assistance here would be much appreciated.

Best regards and thanks,
Michael

-- 
Dr. Michael Lysaght
Novel Technologies,
Irish Centre for High End Computing (ICHEC),
Tower Building,
Grand Canal Quay,
Dublin 2,
Ireland
ph: 00353 1 5241642