cp2k Installation

[Sebastian Muraru]

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

[Alfio Lazzaro]

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 ./install_cp2k_toolchain.sh 

Alfio

[Sebastian Muraru]

Many thanks for the answer.

Removing the enable-opencl flag I was able to install cp2k without any issue.

I then ran the make test tool. No test failed but many timed out. What should one do in this case? I attached a screenshot.

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[Alfio Lazzaro]

Well, there was a discussion around this problem here:

https://github.com/cp2k/cp2k/issues/2455

https://github.com/cp2k/cp2k/issues/2074

Maybe your threads are not running over multiple cores, so you get contention...

[Sebastian Muraru]

Thank you very much for your help!

I am looking into that!

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