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

[Mandar Kulkarni]

Hi Fabian,

Yes, CUDA_PATH was the issue, thanks for the suggestion.

But, still, I am facing problems at the "make" step. I added paths to NVCC
and CUDA_PATH in local_cuda arch files.

then :

make -j 6 ARCH=local_cuda VERSION="sopt popt ssmp psmp" | tee make_cuda.log

I can install ssmp version, but facing an error for psmp executable.

This was a highlighted error:

/home/mandar/softwares/cp2k/cp2k-8.2/src/cp2k_info.F:18:7:

   18 |    USE input_constants,                 ONLY:
id_development_version,&
      |       1
Fatal Error: Cannot open module file ‘input_constants.mod’ for reading at
(1): No such file or directory
compilation terminated.

I have also attached the output of the make command. Please can you suggest
what could be wrong?

Thanks in advance,
Mandar  Kulkarni


On Wed, Jun 23, 2021 at 10:51 PM Fabian Ducry <fabia... at gmail.com> wrote:

> 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
>
>
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