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Running EESSI demos

To really experience how using EESSI can significantly facilitate the work of researchers, we recommend running one or more of the EESSI demos.

First, clone the eessi-demo Git repository, and move into the resulting directory:

git clone https://github.com/EESSI/eessi-demo.git
cd eessi-demo

The contents of the directory should be something like this:

$ ls -l
drwxr-xr-x  5 example  users    160 Nov 23  2020 Bioconductor
drwxr-xr-x  3 example  users     96 Jan 26 20:17 CitC
drwxr-xr-x  5 example  users    160 Jan 26 20:17 GROMACS
-rw-r--r--  1 example  users  18092 Jan 26 20:17 LICENSE
drwxr-xr-x  3 example  users     96 Jan 26 20:17 Magic_Castle
drwxr-xr-x  4 example  users    128 Nov 24  2020 OpenFOAM
-rw-r--r--  1 example  users    546 Jan 26 20:17 README.md
drwxr-xr-x  5 example  users    160 Nov 23  2020 TensorFlow
drwxr-xr-x  6 example  users    192 Jan 26 20:17 scripts

The directories we care about are those that correspond to particular scientific software, like Bioconductor, GROMACS, OpenFOAM, TensorFlow, ...

Each of these contains a run.sh script that can be used to start a small example run with that software. Every example takes a couple of minutes to run, even with limited resources only.

Example: running GROMACS

Let's try running the GROMACS example.

First, we need to make sure that our environment is set up to use EESSI:

source /cvmfs/pilot.eessi-hpc.org/latest/init/bash

Change to the GROMACS subdirectory of the eessi-demo Git repository, and execute the run.sh script:

[EESSI pilot 2021.12] $ cd GROMACS
[EESSI pilot 2021.12] $ ./run.sh

Shortly after starting the script you should see output as shown below, which indicates that GROMACS has started running:

GROMACS:      gmx mdrun, version 2020.1-EasyBuild-4.5.0
Executable:   /cvmfs/pilot.eessi-hpc.org/versions/2021.12/software/linux/x86_64/intel/haswell/software/GROMACS/2020.1-foss-2020a-Python-3.8.2/bin/gmx
...
starting mdrun 'Protein'
1000 steps,      2.5 ps.

Last update: February 24, 2023