[Pw_forum] Benchmarking QE 4.1

[Paolo Giannozzi]

Marcos Veríssimo Alves wrote:

>      ethr =  1.00E-02,  avg # of iterations =  5.0
>      total cpu time spent up to now is   1436.72 secs

>      ethr =  2.02E-03,  avg # of iterations =  1.8
>      total cpu time spent up to now is   1730.39 secs

the cpu time spent in the diagonalization step is roughly
proportional to the "avg # of number of iterations". If the
second scf step takes 300s, I would expect that the first step
takes no more than 5.0/1.8*300s. There is a cpu report at the
end of the run: look there for anything anomalous

> What I find funny is that pwscf cannot find any symmetries

it doesn't find any symmetries because there aren't any

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy