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Merge pull request #152 from laraPPr/tensoflow_demo
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update the demo example for `software.eessi.io`
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boegel authored Feb 8, 2024
2 parents 56296ea + cb23968 commit 190370e
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30 changes: 20 additions & 10 deletions docs/using_eessi/eessi_demos.md
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Expand Up @@ -32,30 +32,40 @@ 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
## Example: running TensorFlow

Let's try running the GROMACS example.
Let's try running the TensorFlow example.

First, we need to make sure that [our environment is set up to use EESSI](setting_up_environment.md):

``` { .bash .copy }
source /cvmfs/software.eessi.io/latest/init/bash
source /cvmfs/software.eessi.io/versions/2023.06/init/bash
```

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

``` { .no-copy }
[EESSI 2023.06] $ cd GROMACS
[EESSI 2023.06] $ cd TensorFlow
[EESSI 2023.06] $ ./run.sh
```

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

``` { .no-copy }
GROMACS: gmx mdrun, version 2020.1-EasyBuild-4.5.0
Executable: /cvmfs/software.eessi.io/versions/2023.06/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.
Epoch 1/5
1875/1875 [==============================] - 3s 1ms/step - loss: 0.2983 - accuracy: 0.9140
Epoch 2/5
1875/1875 [==============================] - 3s 1ms/step - loss: 0.1444 - accuracy: 0.9563
Epoch 3/5
1875/1875 [==============================] - 3s 1ms/step - loss: 0.1078 - accuracy: 0.9670
Epoch 4/5
1875/1875 [==============================] - 3s 1ms/step - loss: 0.0890 - accuracy: 0.9717
Epoch 5/5
1875/1875 [==============================] - 3s 1ms/step - loss: 0.0732 - accuracy: 0.9772
313/313 - 0s - loss: 0.0679 - accuracy: 0.9790 - 391ms/epoch - 1ms/step
real 1m24.645s
user 0m16.467s
sys 0m0.910s
```

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