[CP2K-user] [CP2K:20297] Re: Errors in Compiling CP2K 9.1

[Lenard Carroll]

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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