From ca7b87c4a2d2db27a11087b67f55478dfe6dd323 Mon Sep 17 00:00:00 2001 From: Weine Olovsson Date: Sun, 14 Apr 2024 00:52:29 +0200 Subject: [PATCH] Update more.md --- content/more.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/content/more.md b/content/more.md index 2cc9dfc..f4e2646 100644 --- a/content/more.md +++ b/content/more.md @@ -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 @@ -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.