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
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