How to use CP2K on the supercomputer (ohtaka) at ISSP
Last Update:2025/10/29
Introduction
In this review article, CP2K is installed on the supercomputer of ISSP (ohtaka) and test calculations of Si crystals are performed.
How to install CP2K on ISSP supercomputer (ohtaka)
This section describes how to install CP2K from source.
CP2K installation requires the latest cmake and DBCSR installation in addition to CP2K itself.
– CP2K (https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
– cmake (https://cmake.org/download)
– DBCSR (https://cp2k.github.io/dbcsr/develop/page/2-user-guide/1-installation/index.html)
This time, gcc+openMPI+Intel MKL will be used as the compiler environment.
The following is a script for installation in a directory named “program” in the home directory.
#!/bin/bash
# Install newest cmake
cd ~/program
wget https://github.com/Kitware/CMake/releases/download/v3.31.5/cmake-3.31.5-linux-x86_64.tar.gz
tar zxvf cmake-3.31.5-linux-x86_64.tar.gz
# Install DBCSR
module purge
module load gcc/10.1.0 openmpi/4.0.4-gcc-10.1.0 oneapi_mkl/2023.0.0
cd ~/program
git clone --recursive https://github.com/cp2k/dbcsr.git
cd dbcsr
mkdir build
cd build
~/program/cmake-3.31.5-linux-x86_64/bin/cmake .. -DCMAKE_INSTALL_PREFIX=~/program/dbcsr/build
make
make install
# Install cp2k
cd ~/program
wget https://github.com/cp2k/cp2k/releases/download/v2025.1/cp2k-2025.1.tar.bz2
tar xvjf cp2k-2025.1.tar.bz2
cd cp2k-2025.1
module purge
module load gcc/10.1.0 openmpi/4.0.4-gcc-10.1.0 oneapi_mkl/2023.0.0
export DBCSR_DIR=~/program/dbcsr/build/lib64/cmake/dbcsr
mkdir build
~/program/cmake-3.31.5-linux-x86_64/bin/cmake -S . -B build -DCP2K_BLAS_VENDOR=MKL -DCP2K_SCALAPACK_VENDOR=MKL
cmake --build buildTest calculation (Si crystal)
I will try to calculate the Si crystals according to the CP2K website.
Reference：https://www.cp2k.org/howto:static_calculation
The test files can be downloaded as follows.
wget https://www.cp2k.org/_media/static_calculation.tgz
tar zxvf static_calculation.tgz
The following three files in static_calculation/sample_output_no_smearing are required for the calculation.
– Si_bulk8.inp : input file
– BASIS_SET : data of basis sets
– GTH_POTENTIALS : data of pseudo potential
The job script is as follows.
#!/bin/bash
#SBATCH -J test
#SBATCH -p i8cpu
#SBATCH -N 1
#SBATCH -n 16
#SBATCH -c 8
#SBATCH -t 00:30:0
#SBATCH --exclusive
cd ${SLURM_SUBMIT_DIR}
ulimit -s unlimited
module purge
module load gcc/10.1.0 openmpi/4.0.4-gcc-10.1.0 oneapi_mkl/2023.0.0
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/local/ap/hdf5-openmpi/1.10.10/lib
unset I_MPI_PMI_LIBRARY
export UCX_TLS='self,sm,ud'
export KMP_STACKSIZE=512m
date 2>&1
srun ~/program/cp2k-2025.1/build/bin/cp2k.psmp -o Si_bulk8.out Si_bulk8.inpWhen executed, the data is output to a file named *.out.