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Update more.md
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weiol authored Apr 15, 2024
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Expand Up @@ -54,12 +54,14 @@ To run on more GPUs, adjust `#SBATCH -n`, `#SBATCH --gres=gpu` and `srun -n`. A

* In particular, adjust `NSIM` for GPU calculations

### Benchmarking / efficiency exercises
### Testing / efficiency exercises

For the workshop, smaller problem cases can be selected due to limited time and compute resources. The principles are still similar as when considering regular jobs.
For the workshop, smaller problem cases can be selected due to limited time and compute resources for the hands-on part. The principles are similar considering regular jobs.

* Investigate the scaling behaviour for a case, e.g. run on 32, 16, 8 and 4 cores. Check the timing of the iterative steps

grep LOOP OUTCAR
grep LOOP OUTCAR

notice LOOP+, compare with the total wall time for a job. Any difference (if so, what's the origin)? How does bands/core look like for the different runs? Any "OOM" issues (out of memory)? What happens when there are fewer bands than cores?

* LEONARDO: compare between CPU and GPU calculations

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