[CP2K-user] [CP2K:20299] Re: Errors in Compiling CP2K 9.1

[Lenard Carroll]

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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