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

[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.

On Tue, Jan 17, 2023 at 11:22 AM Alfio Lazzaro <alfio.lazzaro at gmail.com>
wrote:

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