GROMACS version: 2023.3
GROMACS modification: Yes
cp2k version : 2024.2
OS : WSL2 ubuntu 22.04
Greetings to all seniors and friends.
I am trying to compile GROMACS-2023.1 with CP2K-2023.2 and the following error occurred during the installation process (during make -j 20 command).
The complete commands I used are as follows.
- mkdir build
- cd build
- cmake … -DBUILD_SHAPED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_CP2K=ON -DCP2K_DIR=/home/k/cp2k/cp2k-2024.2/lib/local/psmp -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/fftw-3.3.10/lib -DFFTW_INCLUDE_DIR=/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/fftw-3.3.10/include -DGMX_BLAS_USER=/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/openblas-0.3.27/lib/libopenblas.a -DGMX_LAPACK_USER=/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/scalapack-2.2.1/lib/libscalapack.a -DCP2K_LINKER_FLAGS=“-Wl, --enable-new-dtags - pthread -L '/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/elpa-2024.03.001/cpu/lib -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/fftw-3.3.10/lib’ -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib’ -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/libxc-6.2.2/lib’ -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/libxsmm-1.17/lib’ -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/scalapack-2.2.1/’ -L ‘/home/k/cp2k/cp2k-2024.2/tools/toolchain/install/elpa-2024.03.001/lib’ -lelpa_openmp -lscalapack -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lstdc++” -DCMAKE_INSTALL_PREFIX=/home/k/cp2k/ -DGMX_MPI=ON -DCMAKE_C_COMPILER=/usr/bin/mpicc -DCMAKE_CXX_COMPILER=/usr/bin/mpicxx
- make -j 20
Thank you for your time and reading this. Is there anyone who can help me with this?