This document provides instructions on how to do a bare metal install of CP2K in a Linux environment.
| CPUs | GPUs | Operating Systems | ROCm™ Driver |
|---|---|---|---|
| X86_64 CPU(s) | AMD Instinct MI200 GPU(s) AMD Instinct MI100 GPU(s) |
Ubuntu 20.04 Ubuntu 22.04 RHEL8 RHEL9 SLES 15 sp4 |
ROCm v6.x compatibility ROCm v5.x compatibility |
For ROCm installation procedures and validation checks, see:
| Application | Minimum | Recommended |
|---|---|---|
| Git | Latest | Latest |
| ROCm | 5.3.0 | latest |
| OpenMPI | 4.0.3 | 5.0.3 |
| UCX | 1.8.0 | 1.16.0 |
- Validate the Cluster/System has all of the above applications, with system path, library, and include environments set correctly. If you are unsure, the Dockerfile has examples of all useful configurations listed after the
ENVcommands. - Clone the CP2K GIT repo into your workspace.
git clone --recursive https://github.com/cp2k/cp2k.git- Install CP2K dependencies with CP2Ks toolchains script.
For more Details for how the toolchain works visit cp2k/tool/Toolchain the CP2K repo.
NOTE: With the Mi250 below the toolchain will configure the CP2K Dependencies for all AMD GPUs.
To use another GPU follow steps provided for updating the make files.
cd cp2k/tools/toolchain
./install_cp2k_toolchain.sh \
-j8 \
--install-all \
--mpi-mode=openmpi \
--math-mode=openblas \
--gpu-ver=Mi250 \
--enable-hip \
--with-gcc=system \
--with-openmpi=system \
--with-mkl=no \
--with-acml=no \
--with-ptscotch=no \
--with-superlu=no \
--with-pexsi=no \
--with-quip=no \
--with-plumed=no \
--with-sirius=no \
--with-gsl=no \
--with-libvdwxc=no \
--with-spglib=no \
--with-hdf5=no \
--with-spfft=no \
--with-libvori=no \
--with-libtorch=no \
--with-elpa=no \
--with-deepmd=no \- Update generated psmp file.
The generated psmp file must be modified. The following command can be used to implement the required modification:
sed -i 's/hip\/bin/bin/' ./tools/toolchain/install/arch/local_hip.psmp
Optional:
If building for any GPUs other than MI200 series, update theGPU_TARGETvariable to the correct architecture and run the following commands.
Example for the MI300 series:EXPORT $GPU_TARGET=gfx942 sed -i "s/gfx90a/$GPU_TARGET/" ./tools/toolchain/install/arch/local_hip.psmp sed -i "s/gfx90a/$GPU_TARGET/" ./exts/build_dbcsr/Makefile
- Copy tool chain build files to
cp2k/arch
cp cp2k/tools/toolchain/install/arch/* cp2k/arch/.- Tuning for build. (Optional) CP2K will build without inclusion of these tuning flags, but it is recommended for performance to include these depending on what kind of Benchmark/Workload to be run.
- RPA Benchmarks/Workloads:
This executable has been built without the DBCSR GPU backend as it improves the performance of Random Phase Approximation (RPA) benchmarks.
echo "DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__OFFLOAD_GEMM -D__SPLA -D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP" >> cp2k/arch/local_hip.psmp- DFT Benchmarks/Workloads:
This executable has been built without the PW GPU backend as it improves the performance of Linear Scaling Density Functional Theory
echo "DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__OFFLOAD_GEMM -D__SPLA -D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW" >> cp2k/arch/local_hip.psmp- Build CP2K
make realclean ARCH=local_hip VERSION=psmp
make -j (nproc) ARCH=local_hip VERSION=psmp- Add Binary to PATH
The binary gets build in
cp2k/exe/local_hip
ln -s /path/to/cp2k/exe/local_hip /path/to/cp2k/bin
export PATH=$PATH:/path/to/cp2k/bin-
Build other binary. (Optional) You may want both the RPA and DFT tuned binary. You will want to update the binary name to be descriptive of the build. In the container they are
cp2k.psmp.no_dbcsr_gpuandcp2k.psmp.no_pw_gputo give a descriptive name to the two binaries. The best way to achieve that is to repeat steps 4-6 using the other tuned options. -
Add affinity scripts that help tune at runtime. Two affinity scripts have been provided that will help tune the CPU/GPU usage at runtime. Adding these scripts to the location with the binary(s) or any directory in the system's
PATHwill allow a user to take advantage of these scripts that have been provided and how to use them which is provided Running CP2K Benchmark.
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 |
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