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5631464 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | # Running HADDOCK3 with MPI
To run this example you must have `mpi4py` installed in the haddock3 python
environment, and `OpenMPI` in the host system.
```bash
$ pip install mpi4py
# or
$ conda install -c conda-forge mpi4py
```
**Do not run it as: `mpirun -np haddock3 run.cfg`**, this logic is handled
internally.
Edit the `.cfg` according to the `.job` parameters you have set
In the `.job` header:
```bash
#SBATCH --nodes=5
#SBATCH --tasks-per-node=96
```
In the `.cfg` params
```toml
ncores = 480
```
Then prepare the rest of the `.job` file according to your cluster, a SLURM
example is provided at
`haddock3/examples/docking-protein-protein/docking-protein-protein-mpi.job` and
below:
```bash
#!/bin/bash
#SBATCH --nodes=5
#SBATCH --tasks-per-node=96
#SBATCH -J haddock3mpi
# make sure anaconda is activated
source $HOME/software/miniconda3/bin/activate
conda activate haddock3
# go to the example directory
cd $HOME/repos/haddock3/examples/docking-protein-protein
# remove any old runs
rm -rf run-mpi
# execute
haddock3 docking-protein-protein-mpi-test.cfg
```
Then:
```bash
sbatch docking-protein-protein-mpi.job
```
Please report any errors as an [issue](https://github.com/haddocking/haddock3/issues/new/choose).
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