[CP2K-user] [CP2K:20322] Re: Errors in Compiling CP2K 9.1

[Lenard Carroll]

I have managed to compile it. I compiled it in home, removed the GPU 
information and had CP2K compile cosma for me:
/install_cp2k_toolchain.sh -j 20 --mpi-mode=openmpi --math-mode=openblas 
--with-gcc=system --with-intel=no --with-cmake=system --with-openmpi=system 
--with-mpich=no --with-intelmpi=no --with-openblas=system --with-elpa=no 
--with-spfft=system --with-spla=system --with-cosma=system --with-mkl=no

Thank you.

On Tuesday, June 11, 2024 at 4:53:47 PM UTC+2 Lenard Carroll wrote:

> I assumed it would find the path immediately, since it is in my bashrc. In 
> any case, I am now recompiling but letting cp2k install cosma
>
> On Tuesday, June 11, 2024 at 4:44:18 PM UTC+2 Frederick Stein wrote:
>
>> Make cannot find the COSMA library. You have told the toolchain to pick 
>> it up from your system. You have to add the respective paths either to your 
>> PATH variable or to your arch file or, if you do not want to use COSMA, 
>> remove the "-D__COSMA" flag from your arch files and recompile.
>> Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 16:37:53 UTC+2:
>>
>>> I have now avoided editing the bash file, and went with the following:
>>> ./install_cp2k_toolchain.sh -j 20 --mpi-mode=openmpi 
>>> --math-mode=openblas --with-gcc=system --with-intel=no --with-cmake=system 
>>> --with-openmpi=system --with-mpich=no --with-intelmpi=no 
>>> --with-openblas=system --with-elpa=no --with-spfft=system 
>>> --with-spla=system --with-cosma=system --with-mkl=no
>>>
>>> make -j 20 ARCH=local VERSION="psmp"
>>>
>>> I have also gone with version 2024.1
>>>
>>> I installed it in home. The compilation does not succeed, and I get the 
>>> error messages attached
>>>
>>> On Tuesday, June 11, 2024 at 2:31:07 PM UTC+2 Lenard Carroll wrote:
>>>
>>>> I am sticking to version 9.1 for consistency purposes with other work I 
>>>> have done, and because I have managed to compile it before. The newest 
>>>> version gave me problems with arguments in the bash file, not 9.1.
>>>>
>>>> For what it prints, it complained about any argument I would use, such 
>>>> as --gpu-ver=V100 or --enable-cuda=yes
>>>>
>>>> On Tuesday, June 11, 2024 at 2:19:03 PM UTC+2 Frederick Stein wrote:
>>>>
>>>>> What does it print?
>>>>> Why do you actually stick to version 9.1? There is already a version 
>>>>> 2024.1.
>>>>>
>>>>> Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 14:16:57 UTC+2:
>>>>>
>>>>>> Hi Frederick
>>>>>>
>>>>>> I have done this before, but the .sh script wouldn't accept my 
>>>>>> arguments. I will try this with version 9.1 again, and post the update
>>>>>>
>>>>>> On Tuesday, June 11, 2024 at 2:13:42 PM UTC+2 Frederick Stein wrote:
>>>>>>
>>>>>>> Dear Lenard,
>>>>>>> The Toolchain script has several options which you may check by 
>>>>>>> running "./install_cp2k_toolchain.sh -h". It should tell you that you can 
>>>>>>> turn off features such as MKL or ELPA with flags like "--with-mkl=no" or 
>>>>>>> "--with-elpa=no". I kindly ask you to consider the other available options 
>>>>>>> as well.
>>>>>>> If you have rerun the original toolchain script setting the relevant 
>>>>>>> options, post the respective commands+outputs here, if it still fails.
>>>>>>> Best,
>>>>>>> Frederick
>>>>>>>
>>>>>>> Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 13:54:30 UTC+2:
>>>>>>>
>>>>>>>> Good day, I am trying to compile CP2K 9.1 for use with an AIMD 
>>>>>>>> Ryzen-3960X and 2 RTX 3070 Ti GPUs. Ubuntu 20.04
>>>>>>>>
>>>>>>>> I started off by editing the install_cp2k_toolchain.sh to not use 
>>>>>>>> MKL or ELPA. To use OpenMPI, GPU version V100, to enable CUDA and to 
>>>>>>>> install a few libraries/packages. Many of them I also compiled manually 
>>>>>>>> because I was getting many errors doing it through CP2K's toolchain. I am 
>>>>>>>> including the toolchain file just in case.
>>>>>>>>
>>>>>>>> Unfortunately I have obtained several errors.
>>>>>>>>
>>>>>>>> The toolchain process goes smoothly, it is the *make *process that 
>>>>>>>> is not going well:
>>>>>>>>
>>>>>>>> I have included the output of the make process
>>>>>>>>
>>>>>>>>

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