CP2K build with GPU support fails

[Vijay Mocherla]

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':

[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