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

[Jan-Benedikt Weiss]

Dear Paolo,

thank you for your help. This is what the output says:

      Number of cells replicated along each semiaxis:    6   5   4

      Number of cells used for Hessian allocations:    6   5   4
      Number of cells in the supercell (Hessian):      1287
      Number of atoms in the supercell (Hessian):    301158
      Hessian allocation dimensions: 634238748

Best wishes
Jan

On 2024-09-05 16:42, Paolo Giannozzi wrote:
> 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
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users