Run error of toolchain script for cp2k 9.1

[Jibiao Li]

Hi all,

I want to compile cp2k 9.1 parrellly with intel fortran compiler (oneAPI) and OpenMPI. So I tried to run the toolchain script by the command below. However, it seems that the system does not recognize " --with-intel=system". What's the correct way to specify intel fortran compiler?

jibiaoli@ubuntua:~/codes/cp2k-9.1.0/tools/toolchain$ ./install_cp2k_toolchain.sh --with-intel=system --mpi-mode=openmpi --math-mode=mkl --with-cmake=system --with-libint=no --with-libxsmm=no --with-elpa=no --with-pexsi=no --with-quip=no --with-plumed=no --with-spglib=install --with-cosma=no --with-libvori=no --with-gsl=no --with-spfft=no --with-hdf5=no --with-spla=no --with-mkl=system  --with-fftw=install --with-libxc=install --with-sirius=install

MPI is detected and it appears to be OpenMPI

ERROR: (./install_cp2k_toolchain.sh) Unknown flag: --with-intel=system

Best

Jibiao Li

[Jibiao Li]

Hi, all

Can anyone help me to remove the error? I am completely new to both LINUX and CP2K. Need your help !

Best Regards

Jibiao Li

[Frederick Stein]

Hi Jibiao,

This flag is not available in version 9. Please use the latest version CP2K 2023.1 instead which provides the requested flag and fixes a lot of issues.

Best,

Frederick