[CP2K-user] [CP2K:20305] Re: Errors in Compiling CP2K 9.1

[Frederick Stein]

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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