On 05/09/2024 09:55, Jan-Benedikt Weiss wrote:
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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
634238748 8-byte real numbers, about 5 Gb
Paolo
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
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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
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
