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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
-- 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
