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

[Fabian Ducry]

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 
path_to_cuda/lib64

Cheers

Fabian

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
>
>
> -- 
> You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp... at googlegroups.com 
> <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/b9c7e7e1-e7b0-4785-a618-be21ee90c477n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/b9c7e7e1-e7b0-4785-a618-be21ee90c477n%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210623/11ccc39f/attachment.htm>