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Fix docs
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mkrack committed Oct 20, 2023
1 parent f6f3144 commit 73d2c19
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6 changes: 3 additions & 3 deletions tools/docker/production/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -89,13 +89,13 @@ one can check eventually if the container works correctly and the GPU usage can
The MPI of the container can be employed to run CP2K within a compute node, e.g. using 4 MPI ranks with 2 OpenMP threads each

```
apptainer run -B $PWD:/mnt cp2k_2023.2_mpich_generic_psmp.sif mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k -i H2O-32.inp
apptainer run -B $PWD cp2k_2023.2_mpich_generic_psmp.sif mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k -i H2O-32.inp
```

with MPICH and similarly with OpenMPI

```
apptainer run -B $PWD:/mnt cp2k_2023.2_openmpi_generic_psmp.sif mpiexec -n 4 -x OMP_NUM_THREADS=2 cp2k -i H2O-32.inp
apptainer run -B $PWD cp2k_2023.2_openmpi_generic_psmp.sif mpiexec -n 4 -x OMP_NUM_THREADS=2 cp2k -i H2O-32.inp
```

### Running MPI outside the container
Expand All @@ -110,7 +110,7 @@ mpiexec -n 4 apptainer run -B $PWD cp2k_2023.2_mpich_generic_psmp.sif cp2k -i H2
to achieve best performance, but incompabilities, e.g. because of proprietary drivers or installations, might disable runing the pre-built container with the host MPI. If the host system has installed SLURM as a scheduler, `srun` can (should) be used instead of `mpiexec` (or `mpirun`)

```
srun -n 4 apptainer run -B $PWD:/mnt cp2k_2023.2_mpich_generic_psmp.sif cp2k -i H2O-32.inp
srun -n 4 apptainer run -B $PWD cp2k_2023.2_mpich_generic_psmp.sif cp2k -i H2O-32.inp
```

With SLURM, `srun` is usually the proper way to launch a production run in batch mode using a CP2K `sif` file.
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