[CP2K-user] [CP2K:20298] Re: Errors in Compiling CP2K 9.1

[Frederick Stein]

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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