On 26/04/2024 23:00, Bhargab Kakati wrote:

while using more than one core (mpirun -np 8) the calculation becomes very slow but it is way faster when I do "mpirun -np 1". Is there a reason for that?

of course there is a reason, and you mention it in the following line:

I have only 1 GPU

You should run one MPI process per GPU. If you have 1 GPU, you don't even need MPI. You may find OpenMP useful if you have available CPU cores, but don't expect any serious speedup from OpenMP

Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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AVAILABLE POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022
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