[QE-users] slow initialization

[Paolo Giannozzi]

Hard to say without an input and an output

Paolo

On 10/11/22 10:10, Geng Sun wrote:
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> Dear QE users,
> 
> I compiled the pw.x on a local computer,
> 
> The program runs smoothly, however, I found that the initial step during 
> the SCF is very slow,
> 
> For example:
> 
> [ac57hogdiz at login03 test_smaller_cutoffs]$ grep -a time espresso.pwo
> 
>       total cpu time spent up to now is      788.2 secs
> 
>       total cpu time spent up to now is      997.8 secs
> 
>       total cpu time spent up to now is     1073.4 secs
> 
>       total cpu time spent up to now is     1133.0 secs
> 
>       total cpu time spent up to now is     1189.4 secs
> 
>       total cpu time spent up to now is     1261.5 secs
> 
>       total cpu time spent up to now is     1371.5 secs
> 
>       total cpu time spent up to now is     1655.6 secs
> 
> as you see the initialization step takes about 800 seconds, but 
> following steps take only 100 seconds.
> 
> I have tested several different types of jobs using different initial 
> structures, species, etc. They all suffer from the slow initialization.
> 
> Is there any suggestions that I can improve the efficiency?
> 
> Thank you very much in advance.
> 
> Best,
> Gen
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222