[CP2K-user] [CP2K:22041] Re: CP2K build with GPU support fails

[Johann Pototschnig]

The error seems related to the gcc compiler, although you are trying to use 
intel. 

Without more detailed output it is hard to pinpoint it. 

best, Johann

On Thursday, January 8, 2026 at 8:14:56 PM UTC+1 Vijay Mocherla wrote:

> Hi,
>
> I am trying to build CP2K from source using intel compilers with GPU 
> acceleration enabled. 
>
> Following is my build receipe:
>
> cd cp2k/tools/toolchain/
> ./install_cp2k_toolchain.sh --gpu-ver=V100 --libint-lmax=6 --enable-cuda 
> --with-intel --math-mode=mkl --with-ifx --with-cmake --with-dbcsr 
> --with-libxc --with-libint --with-fftw --with-libxsmm --with-elpa=no 
> --with-cusolvermp --with-deepmd  --with-plumed --with-sirius 
>  --with-pugixml --with-gsl --with-libvdwxc --with-spglib --with-hdf5 
> --with-spfft --with-spla --with-cosma --with-libvori --with-libtorch 
> --with-dftd4 --with-tblite=no --with-ace --with-trexio
> source install/setup;
> cd ../../;
> mkdir build;
> cd build;
> cmake -S .. -B . -DCP2K_USE_ACE=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_FFTW3=ON 
> -DCP2K_USE_HDF5=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBTORCH=ON 
> -DCP2K_USE_LIBXC=ON  -DCP2K_USE_SPGLIB=ON -DCP2K_USE_TREXIO=ON 
> -DCP2K_USE_VORI=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF 
> -DCP2K_USE_SPLA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_DEEPMD=ON 
> -DCP2K_USE_SIRIUS=ON -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=V100
> cmake --build . -j 16
>
> While the cmake configuration step is succesful, I get the following error 
> when I trying to compile it.
>          "/usr/bin/ld: skipping incompatible 
> /usr/lib/i386-linux-gnu/libgcc_s.so.1 when searching for libgcc_s.so.11"
>
> /usr/bin/ld: skipping incompatible /usr/lib/i386-linux-gnu/libgcc_s.so.1 
> when searching for libgcc_s.so.1
> /usr/bin/ld: skipping incompatible /usr/lib/i386-linux-gnu/libgcc_s.so.1 
> when searching for libgcc_s.so.1
> /usr/bin/ld: skipping incompatible /usr/lib/i386-linux-gnu/libgcc_s.so.1 
> when searching for libgcc_s.so.1
> /usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
>

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