[Pw_forum] how to expolit the parallelism

Davide Tiana d.tiana at bath.ac.uk
Sat Apr 19 17:47:53 CEST 2014

Dear all,
I'm testing how to have the best parallelism of pw.x  on archer (the  
new uk supercomp).

I'm a bit confused on

1) task parallelisation:
how choose the ntg. If I understood correctly it should be to the 3  
dimension of the smooth FFT grid. Looking on the output I can only  
have the dense one:

Dense  grid:  1142409 G-vectors     FFT dimensions: ( 108, 108, 192)

how can I know the smooth dimensions?

2) band parallelisation:
is it worthy?
I think here the number I've to look is, for instance, 56

        Kohn-Sham Wavefunctions         1.03 Mb     (   1201,   56)

am I right? if yes, what could be a good splitting vs npool?

probably more important is it alternative and better to ntg or it can  
be combine with it?

Happy Easter to everyone

More information about the users mailing list