docker

CP2K Container Build Instructions

This document provides instructions on how to build CP2K into a Docker container that is portable between environments.

Build System Requirements

• Git
• Docker

Inputs

Possible build-arg for the Docker build command

• IMAGE

  Default: rocm_gpu:6.2.4

  Note:
  This container needs to be build using Base ROCm GPU.

NOTE This recipe uses a script within the CP2K repo to install the all dependencies. The toolchain script does not directly support Mi300, The recipe has been updated to use the variable GPU_TARGET, set in the Base ROCm GPU, to determine what GPU architecture(s) to build for. The Mi250 in the Dockerfile correctly configures the toolchain for all AMD GPUs, and the recipe updates the necessary details for the GPU(s) to build for.

Build Instructions

Download the CP2K Dockerfile.

To build the default configuration:

docker build -t mycontainer/cp2k -f /path/to/Dockerfile . 

Notes:

• mycontainer/cp2k will be the name of your local container.
• the . at the end of the build line is important! It tells Docker where your build context is located.
• -f /path/to/Dockerfile is only required if your docker file is in a different directory than your build context.

To run a custom configuration, include one or more customized --build-arg parameter.
DISCLAIMER: This Docker build has only been validated using the default values. Using a different base image or branch may result in build failures or poor performance.

docker build \
    -t mycontainer/cp2k \
    -f /path/to/Dockerfile \
    --build-arg CP2K_BRANCH=master \
    --build-arg GPU_VER=Mi100 \
    . 

Run CP2K Container

Both Docker and Singularity can be run interactively or as a single command.

To run the CP2K Benchmarks, just replace the <cp2k Command> the examples in Running CP2K Benchmarks section of the CP2K readme. The commands can be run directly in an interactive session as well.

CP2K Executables
In this container, you will find two CP2K executables, each tuned for different sets of benchmarks.

• For RPA Benchmarks:cp2k.psmp.no_dbcsr_gpu
  This executable has been built without the DBCSR GPU backend as it improves the performance of Random Phase Approximation (RPA) benchmarks.
• For DFT Benchmarks:cp2k.psmp.no_pw_gpu
  This executable has been built without the PW GPU backend as it improves the performance of Linear Scaling Density Functional Theory (LS-DFT) benchmarks. To run this benchmarks you will need to update the command from Running CP2K Benchmarks to use the binary specified.

Docker

If you want access any output files generated during the run, please add -v $(pwd):/tmp before mycontainer/cp2k in the following commands. For interactive, be sure to copy any files to /tmp before exiting the container. For Single Command runs, you can set the output to /tmp or set your working directory using --workdir /tmp.

Docker Interactive

docker run --rm -it --device=/dev/kfd --device=/dev/dri --security-opt seccomp=unconfined -e PMIX_MCA_gds=^ds21 mycontainer/cp2k /bin/bash

Docker Single Command

docker run --rm --device=/dev/kfd --device=/dev/dri --security-opt seccomp=unconfined -e PMIX_MCA_gds=^ds21 mycontainer/cp2k bash -c "<cp2k Command>"

Singularity

To build a Singularity image from the locally created docker file do the following:

singularity build cp2k.sif docker-daemon://mycontainer/cp2k:latest

Singularity Interactive

To launch a Singularity image build locally

singularity shell --no-home --writable-tmpfs cp2k.sif

Singularity Single Command

singularity run --no-home --writable-tmpfs cp2k.sif bash -c "<cp2k Command>"

The bash -c "<cp2k Command>" Allows for multiple commands to be sent to the running container at once, which is required for some of the more complex CP2K benchmarks.

Licensing Information

Your use of this application is subject to the terms of the applicable component-level license identified below. To the extent any subcomponent in this container requires an offer for corresponding source code, AMD hereby makes such an offer for corresponding source code form, which will be made available upon request. By accessing and using this application, you are agreeing to fully comply with the terms of this license. If you do not agree to the terms of this license, do not access or use this application.

The application is provided in a container image format that includes the following separate and independent components:

Package	License	URL
Ubuntu	Creative Commons CC-BY-SA Version 3.0 UK License	Ubuntu Legal
CMAKE	OSI-approved BSD-3 clause	CMake License
OpenMPI	BSD 3-Clause	OpenMPI License OpenMPI Dependencies Licenses
OpenUCX	BSD 3-Clause	OpenUCX License
ROCm	Custom/MIT/Apache V2.0/UIUC OSL	ROCm Licensing Terms
CP2K	GNU GPL Version 2	CP2k CP2K License
OpenBlas	BSD 3-Clause	OpenBlas OpenBlas License
COSMA	BSD 3-Clause	COSMA License
Libxsmm	BSD 3-Classe	Libxsmm License
Libxc	MPL v2.0	Libxc License
SpLA	BSD 3-Clause	SpLA License

Additional third-party content in this container may be subject to additional licenses and restrictions. The components are licensed to you directly by the party that owns the content pursuant to the license terms included with such content and is not licensed to you by AMD. ALL LINKED THIRD-PARTY CONTENT IS MADE AVAILABLE BY AMD “AS IS” WITHOUT A WARRANTY OF ANY KIND. USE OF THE CONTAINER IS DONE AT YOUR SOLE DISCRETION AND UNDER NO CIRCUMSTANCES WILL AMD BE LIABLE TO YOU FOR ANY THIRD-PARTY CONTENT. YOU ASSUME ALL RISK AND ARE SOLELY RESPONSIBLE FOR ANY DAMAGES THAT MAY ARISE FROM YOUR USE OF THE CONTAINER.

Disclaimer

The information contained herein is for informational purposes only, and is subject to change without notice. In addition, any stated support is planned and is also subject to change. While every precaution has been taken in the preparation of this document, it may contain technical inaccuracies, omissions and typographical errors, and AMD is under no obligation to update or otherwise correct this information. Advanced Micro Devices, Inc. makes no representations or warranties with respect to the accuracy or completeness of the contents of this document, and assumes no liability of any kind, including the implied warranties of noninfringement, merchantability or fitness for particular purposes, with respect to the operation or use of AMD hardware, software or other products described herein. No license, including implied or arising by estoppel, to any intellectual property rights is granted by this document. Terms and limitations applicable to the purchase or use of AMD’s products are as set forth in a signed agreement between the parties or in AMD's Standard Terms and Conditions of Sale.

Notices and Attribution

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All other trademarks and copyrights are property of their respective owners and are only mentioned for informative purposes.