...

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

...

Building Custom CP2K Versions

If you are a CP2K developer or have another reason for not using one of the installed versions above like a required code change, then we provide two variants for easily building your own CP2K version.

Using Provided Arch-Files

Let’s say that you for example want to build the current development version or any other special version of CP2K on Noctua 2. Then you can use the arch-file and all dependencies from an installed CP2K module above. The steps are

1. clone the source of the cp2k version you want. For example for the current development version from github:

   Code Block
   git clone --recursive https://github.com/cp2k/cp2k.git cp2k

2. change into the cp2k source tree

   Code Block
   cd cp2k

3. load one of the available modules like 2024.3-foss-2022b-gcc-openmpi-openblas

   Code Block
   module load 2024.3-foss-2022b-gcc-openmpi-openblas

4. copy the arch file from the module to your local cp2k arch directory. The path to the arch-files is in the environment variable EBROOTCP2K

   Code Block
   cp -v $EBROOTCP2K/arch/* arch/

5. Build cp2k, for example for cp2k.psmp

   Code Block
   make ARCH=local VERSION=psmp -j

6. You can now use your custom cp2k version in job scripts like

   Code Block
   module reset module load 2024.3-foss-2022b-gcc-openmpi-openblas [path tzo your custom cp2k source tree]/exe/local/cp2k.psmp ...

   Remember to load the module that you used to build cp2k because it holds all the dependencies (xsmm, ELPA, …)

Using Spack

Another variant is to use Spack to build a custom version of CP2K. The steps are for example for the development version of cp2k with the development version of SIRIUS in a new spack environment in the current directory.

Install Spack:

module reset

wget https://github.com/spack/spack/releases/download/v0.22.1/spack-0.22.1.tar.gz
tar -xf spack-0.22.1.tar.gz
. spack-0.22.1/share/spack/setup-env.sh
module load toolchain/foss/2023b
spack compiler find

Create a spack virtual environment:

spack env create -d spack_cp2k
spack env activate spack_cp2k

Compile dependencies and CP2K (this takes a while):

module load toolchain/foss/2023b
spack install --add cmake
spack install --add --only=dependencies cp2k@master build_type=Release %gcc +sirius ^openblas threads=openmp ^openmpi ^scalapack ^elpa ^libint ^fftw ^libxsmm ^libxc ^gsl ^hdf5 ^plumed ^cosma ^libvori ^spfft ^sirius@develop

Using the dependencies built with Spack to build a custom cp2k version:

. spack-0.22.1/share/spack/setup-env.sh
spack env activate spack_cp2k

spack build-env cp2k@master build_type=Release %gcc +sirius ^openblas threads=openmp ^openmpi ^scalapack ^elpa ^libint ^fftw ^libxsmm ^libxc ^gsl ^hdf5 ^plumed ^cosma ^libvori ^spfft ^sirius@develop -- bash
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
cd cp2k
mkdir build
cmake -S . -B build -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON  -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_PLUMED=ON
cmake --build build -- -j 32

If you have any problems, please let us know at pc2-support@uni-paderborn.de.

Using Databases like Materials Project

Our HPC nodes can easily access databases with structure information like Materials Project because the frontend and compute nodes have direct access to the Internet.

Materials Project

You can use data from the materials project (materialsproject.org) on our systems with the following steps:

One-time steps:

1. register with the materials project to get an API key via https://next-gen.materialsproject.org/api#api-key

2. On the cluster:

   1. load a recent Python module  like lang/Python/3.12.3-GCCcore-13.3.0, i.e.
      module load lang/Python/3.12.3-GCCcore-13.3.0

   2. install the Material Projects client with
      pip3 install --user mp_api
      If you need different versions of the Materials Project client instead of installing on version in your Home directory you can also use individual Python environments or Conda environments.

Using it in practice:

1. load the above-used module like lang/Python/3.12.3-GCCcore-13.3.0, i.e.
   module load lang/Python/3.12.3-GCCcore-13.3.0

2. Use a Python script like

   Code Block
   language py
   from mp_api.client import MPRester with MPRester("your_api_key_here") as mpr: docs = mpr.materials.summary.search(material_ids=["mp-149"], fields=["structure"]) structure = docs[0].structure # -- Shortcut for a single Materials Project ID: structure = mpr.get_structure_by_material_id("mp-149") print(structure)

You can find more examples at https://docs.materialsproject.org/downloading-data/using-the-api/examples.

The documentation of the Materials Project can be found at https://docs.materialsproject.org/downloading-data/how-do-i-download-the-materials-project-database. We are happy to support you, please let us know at pc2-support@uni-paderborn.de.

...