From e18281e9aef6ec153773a02b37aa8cfc77ad817a Mon Sep 17 00:00:00 2001
From: Weine Olovsson <weiol@nsc.liu.se>
Date: Wed, 10 Apr 2024 23:41:33 +0200
Subject: [PATCH] Create leonardo.md

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+## For using LEONARDO (EuroHPC)
+
+Note that the hands-on part was adjusted to LEONARDO from Tetralith (and previous workshops), so there are some differences.
+
+### User account and login
+
+See links sent out to the workshop participants for all information.
+
+### General information
+There is some detailed [LEONARDO user documentation available here](https://wiki.u-gov.it/confluence/display/SCAIUS/HPC+User+Guide).
+
+### Running jobs
+In each example for the hands-on part of the workshop, there's a job script available called "run.sh". The job script is submitted to the slurm job queue with
+
+    sbatch run.sh
+
+one can check its progress with the command
+
+    squeue -u username
+
+### Example job script
+Typically, the workshop job scripts prepared for running on LEONARDO looks like this
+
+    #!/bin/bash
+    #SBATCH -A EUHPC_TD02_030
+    #SBATCH -p boost_usr_prod
+    #SBATCH --qos=boost_qos_dbg
+    #SBATCH --time 00:15:00
+    #SBATCH -n 8
+    #SBATCH --ntasks-per-node=8
+    #SBATCH --cpus-per-task=1
+    #SBATCH --job-name=vaspjob
+
+    module use /leonardo_scratch/fast/EUHPC_TD02_030/vasp_ws2024/modules
+    module load VASP-6.4.3-cpu1
+    module load intel-oneapi-compilers/2023.2.1
+    module load intel-oneapi-mpi/2021.10.0
+    module load intel-oneapi-mkl/2023.2.0
+    module load hdf5/1.14.3--intel-oneapi-mpi--2021.10.0--oneapi--2023.2.0
+
+    export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK
+    export OMP_NUM_THREADS=1
+
+    srun vasp_std
+
+since the examples are selected to be small and fast, only a few CPU cores (-n 8) on a LEONARDO boost partition node (in total 32 cores and 4 GPUs) is used.
+
+"module use" is for activating modules which were created for the present workshop, e.g. for VASP. Note that the modules used for building VASP on LEONARDO needs to be loaded (on Tetralith, it's sufficient to load the VASP module). 
+
+While OpenMP was included in the present build, OMP_NUM_THREADS=1 is set since hybrid MPI/OpenMP calculations are not used in the examples.
+
+A basic analysis of the output can be done on the LEONARDO cluster, further analysis can also be made on a local computer.