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Update yambo-tutorial.md
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palful authored Mar 13, 2024
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Expand Up @@ -901,17 +901,17 @@ We have run the same calculation using a version of Yambo compiled in order to r
For a CPU calculation, we can use a hybrid parallel structure with threads. The OPENMP threads are controlled by modifying `cpus-per-task` and `OMP_NUM_THREADS` in the submission file. The product of the number of OpenMP threads and MPI tasks is equal to the total number of CPUs.
For our test, we have used larger convergence parameters than in the previous run, and selected a hybrid parallel scheme with 8 MPI tasks per node, with 2 OPENMP threads (`ntasks*nthreads=ncpu=8*2=32`), since it gives the best scaling in this case.
For our test, we have used larger convergence parameters than in the previous run, and selected a hybrid parallel scheme with 16 MPI tasks per node, with 2 OPENMP threads (`ntasks*nthreads=ncpu=16*2=32`), since it gives the best scaling in this case.
```{callout} Note
In general (for larger systems) we have tested that the best CPU scaling on Leonardo is 4 MPI tasks times 8 OPENMP threads.
In general (for larger systems) we have tested that the best CPU scaling on Leonardo is actually 4 MPI tasks times 8 OPENMP threads.
```
Therefore, in the new CPU submission script we have:
```bash=

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#!/bin/bash
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=8
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=2
...
export OMP_NUM_THREADS=2
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