[QE-users] d3hess.x runs out of memory

[Paolo Giannozzi]

On 04/09/2024 06:35, Jan-Benedikt Weiss wrote:
> 
> whenever I try to run d3hess.x after a geometry optimisation, it stops
> because it runs out of memory at the start of the calculation (All my
> structures contain >200 atoms).

I guess the problem is in the allocation of hess_d3. What is the number 
printed after 'Hessian allocation dimensions:'?

>  When I run the calculation on more cores to provide more memory

I don't think running on more cores of a same node provides more memory. 
Qquite the opposite: I don't think matrices are distributed, so you may 
end up with a copy of all arrays on all cores

Paolo

> I get the following error:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine  fft_type_set (6):
>    there are processes with no planes. Use pencil decomposition (-pd
> .true.)
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>       stopping ...
> 
> Is there any way to get around this? I already disabled three-body
> interactions and the following phonon calculation shall only be run at
> q=0. According to the input description, d3hess.x doesn't provide
> options to help with this issue.
> 
> Best wishes and thank you
> Jan
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024