[CP2K-user] [CP2K:21698] Re: Building Cp2k with NVIDIA HPC SDK

[Frederick Stein]

Dear Jonas,
AFAICT, CUDA should not be the issue. I am more worried about the NVIDIA 
toolkit as it is AFAIK not yet possible to build CP2K with NVIDIA HPC SDK 
and the module files created by GCC are not necessarily compatible with the 
ones from the NVIDIA compilers. I am not sure how much of CP2K can be 
compiled and runs flawlessly with the current or even the next version.
Best,
Frederick

jona... at hotmail.com schrieb am Montag, 28. Juli 2025 um 20:57:39 UTC+2:

> 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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