[CP2K-user] [CP2K:18983] Re: Run error of toolchain script for cp2k 9.1

'Frederick Stein' via cp2k cp2k at googlegroups.com
Tue Jun 27 07:34:46 UTC 2023

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.


Jibiao Li schrieb am Dienstag, 27. Juni 2023 um 08:34:08 UTC+2:

> 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
> On Saturday, 24 June 2023 at 15:13:10 UTC+8 Jibiao Li wrote:
>> 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 at 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

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