CP2K 2026.1

Web Page

https://www.cp2k.org/

Version

2026.1

Build Environment

• GCC 13.1.1 (gcc-toolset-13)
• Open MPI 4.1.8

Files Required for Build

• cp2k-2026.1.tar.bz2

Build Procedure

#!/bin/sh
set -e

VERSION=2026.1
INSTDIR=/apl/cp2k/${VERSION}
SOURCE_ROOT=/home/users/${USER}/Software/CP2K/${VERSION}
TARBALL=${SOURCE_ROOT}/cp2k-${VERSION}.tar.bz2
PARALLEL=32
CLEAN=${CLEAN:-true}

umask 0022
export LANG=C
export LC_ALL=C
ulimit -s unlimited

module purge
module load gcc-toolset/13
module load openmpi/4.1.8/gcc13
module load cmake/4.2.3

command -v gcc   || { echo "ERROR: gcc not found"; exit 1; }
command -v mpicc || { echo "ERROR: mpicc not found"; exit 1; }
command -v cmake || { echo "ERROR: cmake not found"; exit 1; }

if "${CLEAN}"; then
   rm -rf "${INSTDIR:?}/"*
   cd "${INSTDIR}"
   tar jxf "${TARBALL}" --strip-components=1
else
   echo "Skipping clean and extraction (CLEAN=false)"
fi

cd "${INSTDIR}/tools/toolchain"

export CC=gcc
export CXX=g++
export FC=gfortran
export MPICC=mpicc
export MPICXX=mpicxx
export MPIFC=mpif90

export CMAKE_POLICY_VERSION_MINIMUM=3.5

./install_cp2k_toolchain.sh \
   --mpi-mode=openmpi \
   --math-mode=openblas \
   --with-gcc=system \
   --with-cmake=system \
   --with-openmpi=system \
   --with-mpich=no \
   --with-intelmpi=no \
   --with-libxc=install \
   --with-libint=install \
   --with-fftw=install \
   --with-acml=no \
   --with-mkl=no \
   --with-openblas=install \
   --with-scalapack=install \
   --with-libxsmm=install \
   --with-elpa=install \
   --with-deepmd=no \
   --with-plumed=install \
   --with-sirius=install \
   --with-gsl=install \
   --with-libvdwxc=install \
   --with-spglib=install \
   --with-hdf5=install \
   --with-spfft=install \
   --with-spla=install \
   --with-cosma=install \
   --with-libvori=install \
   --with-libtorch=no \
   --with-libsmeagol=install \
   --with-dftd4=install \
   --with-tblite=install \
   --with-trexio=install \
   --with-greenx=install \
   --with-gmp=install \
   --with-ace=no \
   --with-mcl=install \
   -j ${PARALLEL}

source "${INSTDIR}/tools/toolchain/install/setup"

cd "${INSTDIR}"

rm -rf build
mkdir build

cd build

cmake -S "${INSTDIR}" -B "${INSTDIR}/build" \
   -DCMAKE_BUILD_TYPE=Release \
   -DCMAKE_INSTALL_PREFIX="${INSTDIR}" \
   -DCMAKE_POSITION_INDEPENDENT_CODE=ON \
   -DBUILD_SHARED_LIBS=OFF \
    -DCP2K_USE_ACCEL=OFF \
   -DCP2K_WITH_CUDA_PROFILING=OFF \
   -DCP2K_ENABLE_DBM_GPU=OFF \
   -DCP2K_ENABLE_GRID_GPU=OFF \
   -DCP2K_ENABLE_PW_GPU=OFF \
   -DCP2K_USE_SPLA_GEMM_OFFLOADING=OFF \
   -DCP2K_USE_MPI=ON \
   -DCP2K_USE_MPI_F08=ON \
   -DCP2K_USE_COSMA=ON \
   -DCP2K_USE_ELPA=ON \
   -DCP2K_ENABLE_ELPA_OPENMP_SUPPORT=ON \
   -DCP2K_USE_SPLA=ON \
   -DCP2K_USE_LIBXSMM=ON \
   -DCP2K_USE_FFTW3=ON \
   -DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON \
   -DCP2K_USE_LIBXC=ON \
   -DCP2K_USE_LIBINT2=ON \
   -DCP2K_USE_LIBVDWXC=ON \
   -DCP2K_USE_DFTD4=ON \
   -DCP2K_USE_TBLITE=ON \
   -DCP2K_USE_VORI=ON \
   -DCP2K_USE_SIRIUS=ON \
   -DCP2K_USE_SIRIUS_DFTD4=ON \
   -DCP2K_USE_SIRIUS_VCSQNM=ON \
   -DCP2K_USE_SIRIUS_NLCG=ON \
   -DCP2K_USE_PLUMED=ON \
   -DCP2K_USE_LIBSMEAGOL=ON \
   -DCP2K_USE_GREENX=ON \
   -DCP2K_USE_HDF5=ON \
   -DCP2K_USE_SPGLIB=ON \
   -DCP2K_USE_TREXIO=ON \
   -DCP2K_USE_MIMIC=ON \
   -DCP2K_USE_ACE=OFF \
   -DCP2K_USE_DEEPMD=OFF \
   -DCP2K_USE_PEXSI=OFF

# Build and install
cmake --build "${INSTDIR}/build" -j "${PARALLEL}"
cmake --install "${INSTDIR}/build"

Testing

Run using the following job script. All tests passed.

#!/bin/sh
#PBS -l select=1:ncpus=64:mpiprocs=2:ompthreads=1
#PBS -l walltime=72:00:00

VERSION=2026.1
INSTDIR=/apl/cp2k/${VERSION}
WORKDIR=${PBS_O_WORKDIR}

module  purge
module  load openmpi/4.1.8/gcc13

cd ${INSTDIR}

source tools/toolchain/install/setup
export LD_LIBRARY_PATH="${INSTDIR}/tools/toolchain/install/mcl-3.0.0/lib64/MiMiC:${LD_LIBRARY_PATH}"

export CP2K_DATA_DIR=${INSTDIR}/data/
python3.11 ./tests/do_regtest.py ${INSTDIR}/bin psmp --mpiranks=1 --ompthreads=1 --timeout=4000 > ${WORKDIR}/mpi1_omp1.log

python3.11 ./tests/do_regtest.py ${INSTDIR}/bin psmp --mpiranks=2 --ompthreads=1 --timeout=4000 > ${WORKDIR}/mpi2_omp1.log

python3.11 ./tests/do_regtest.py ${INSTDIR}/bin psmp --mpiranks=1 --ompthreads=2 --timeout=4000 > ${WORKDIR}/mpi1_omp2.log