[CP2K-user] [CP2K:21696] Re: Building Cp2k with NVIDIA HPC SDK

[jona...@hotmail.com]

Or maybe my assumption are wrong. 
Is it possible to build Cp2k with standard cuda-12.8 and afterwards build 
and link Gromacs with NVIDIA HPC SDK?

mandag 28. juli 2025 kl. 20:52:36 UTC+2 skrev jona... at hotmail.com:

> I'm trying to build cp2k with NVIDIA HPC SDK using this toolchain 
> command:" 
> ./install_cp2k_toolchain.sh --install-all --with-tblite=no --with-ace=no 
> --with-gcc=no --math-mode=openblas --mpi-mode=openmpi --enable-cuda 
> --gpu-ver=A100 --target-cpu=znver2 -j 32". 
> Everything installs well except ELPA. ELPA's configure script has an 
> internal flag:"with_cuda_sdk_path" which should detect the SDK from my 
> build environment:" export 
> MODULEPATH=/opt/nvidia/hpc_sdk/modulefiles:$MODULEPATH
> module load nvhpc/25.3" via the toolchain --enable-cuda. 
>
> However, it does not find cublas as shown in the following error:" 
> checking for library containing cublasDgemm... no
> configure: error: Could not link cublas; try to set the cuda-path or 
> disable Nvidia GPU support". 
>
> The only reason for this as I can see is that ELPA does not know to look 
> inside math_libs/lib64, which is wired as it should for SDK. I have 
> confirmed that libcublas.so are present there and not in cuda/lib64, and 
> have confirmed that my build environment are pointing to both the lib64 
> files. 
>
> Would appreciate all the help I can get to solve this! :) 
>
> Best regards,
> Jonas Båtnes
>
>

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