[QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Paolo Giannozzi]

On 30/08/2023 18:36, Owens, Jonathan (GE Vernova, US) wrote:

> In the meantime, I tried the CPU-only version and I still have the same 
> issue – it just sits at the same point. I was able to run a simple 
> example for silicon on the GPU version without issue. Is it just a speed 
> thing?

It might be. A 192-atom phonon calculation takes a lot of time for sure. 
The initialization, especially using Ultrasoft pseudopotentials, takes a 
lot of time and of memory. Your cutoff is quite high.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216