[CP2K-user] [CP2K:18339] Re: cp2k Installation

[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...



Il giorno martedì 17 gennaio 2023 alle 13:29:59 UTC+1 sebm... at gmail.com ha 
scritto:

> 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.... 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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>

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