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Update more.md
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weiol authored Apr 13, 2024
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Expand Up @@ -26,9 +26,9 @@ In the produced POSCAR file, it's useful to add the species in a new 6th line be

There are many useful tools which are available for VASP, e.g. for post-processing or setting up structures. Depending on your interest, you can select some of the ones described in the [section on useful tools](../tools), also see the last presentation, "Utilities & Summary".

### Running on GPUS at LEONARDO
### Run on GPUS at LEONARDO

There is also a VASP OpenACC GPU build for the workshop which can be used for running calculations. Below is an example job script for running on a single GPU (since each Booster node got 32 cores and 4 GPUs, we select 8 cores with each GPU)
There is a **VASP GPU OpenACC** build for the workshop which can be used. Below is an example job script for running on a single GPU (since each Booster node got 32 cores and 4 GPUs, we select 8 cores with each GPU)

#!/bin/bash
#SBATCH -A EUHPC_TD02_030
Expand All @@ -48,3 +48,4 @@ There is also a VASP OpenACC GPU build for the workshop which can be used for ru

srun -n 1 vasp_std

To run on more GPUs, adjust `#SBATCH -n`, `#SBATCH --gres=gpu` and `srun -n`. A quick comparison for a GaAsBi 512 atoms supercell test, 1 GPU finishes ca. 6 jobs for the time of a 1 node CPU (32 cores) job.

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