[QE-users] Quantum Espresso

[Paolo Giannozzi]

On 11/22/2025 4:21 PM, Muhammad Ishfaq via users wrote:

> a) I want to compile and use Quantum espresso and use on GPU of HPC.
> I tried several times, but to no avail.
> Kindly, give me a workflow.

A workflow, no, it's impossible. Instructions can be found in file 
README_GPU.md (or README_GPU for older versions) and in the user's guide 
(https://www.quantum-espresso.org/Doc/user_guide/node11.html)

> # Run the calculation
> mpirun -np $SLURM_NTASKS pw.x -inp scf.in > scf.out
> 
> It  is running very slow.
Se section "Parallelism", in particular "understading parallelism", in 
the user's guide: 
https://www.quantum-espresso.org/Doc/user_guide/node17.html

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