[CP2K-user] [CP2K:18361] Re: cp2k Installation

[Sebastian Muraru]

Thank you very much for your help!
I am looking into that!

On Tue, Jan 17, 2023 at 3:19 PM Alfio Lazzaro <alfio.lazzaro at gmail.com>
wrote:

> 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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