[CP2K-user] [CP2K:21695] Building Cp2k with NVIDIA HPC SDK

[jona...@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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