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