[CP2K-user] [CP2K:18337] Re: cp2k Installation

Alfio Lazzaro alfio.lazzaro at gmail.com
Tue Jan 17 09:22:31 UTC 2023

You don't need to enable opencl since you have cuda, so drop the flag 
`-enable-opencl`. You don't need to build DBCSR, only 


Il giorno lunedì 16 gennaio 2023 alle 16:24:47 UTC+1 sebm... at gmail.com ha 

> Hi There! I am trying to install cp2k local_cuda psmp on a machine with 
> NVidia RTX A4000 and intel core i9 10900F CPU. 
> I just downloaded cp2k using git today from the master branch.
> I used ./install_cp2k_toolchain.sh --with-openmpi --with-openblas 
> --enable-cuda --gpu-ver=V100 --enable-opencl --with-cmake=system 
> --with-libxc --with-pexsi=no --with-ptscotch=no --with-superlu=no 
> --with-quip --with-plumed --with-elpa=no --with-sirius=no --with-libxsmm 
> and everything went smooth. I followed directions as given.
> During make, I get this error.
> See screenshot 17-15-07 please.
> So I figured I'd go into exts folder and use cmake and then make on dbcsr. 
> I used "cmake .. -DUSE_ACCEL=cuda -DWITH_CUDA_PROFILING=ON 
> -DWITH_GPU=V100" and then "make".
> It stopped at about 80%, and looked like this, see Screenshot 2023-01-16 
> 17-17-32. 
> Can anyone suggest any reason for it?
> I also attach the arch file obtained from cp2k. I figured if I manage to 
> correctly install dbcsr, then cp2k installation will work too.
> Best,
> Sebastian

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