[CP2K-user] [CP2K:15620] Installation error cp2k 8.2 at ELPA+GPU

Fabian Ducry fabia... at gmail.com
Wed Jun 23 20:51:13 UTC 2021

Hi Mandar

The error is "Could not link cublas; try to set the cuda-path or disable 
GPU support". This happens because configure is called without setting 
the path to cuda. To properly do that you can set the environment 
variable CUDA_PATH before running the toolchain, e.g. export 
CUDA_PATH=path_to_cuda. elpa then expects the cublas library in 



On 23.06.2021 22:37, mand... at gmail.com wrote:
> Dear CP2K community,
> I am installing cp2k 8.2 with toolchain options on Ubuntu 20.04 LTS 
> with working CUDA drivers installed. (CUDA 11.2 + driver version 460.84)
> ./install_cp2k_toolchain.sh --gpu-ver=V100 --enable-cuda 
> --with-openmpi=system --with-libxc=install --with-libint=install 
> --with-fftw=install --with-openblas=install --with-elpa=install 
> --with-libxsmm=install --with-plumed=install
> During the installation of ELPA, I faced an error for the GPU version 
> (../build/elpa-2020.11.001/build_gpu/config.log). I have attached the 
> log file generated during elpa installation.
> Any help or suggestions would be highly appreciated.
> Best,
> Mandar Kulkarni
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