[CP2K-user] [CP2K:20300] Re: Errors in Compiling CP2K 9.1

[Frederick Stein]

Firstly, what is the actual system configuration? Is it a native Ubuntu or 
a subsytem like Ubuntu under WSL? I am asking because of the "/mnt/c" path. 
If it is WSL, can you copy/move the files to your subsystem directory like 
your home or a scratch directory?

Secondly, what was the exact run command to start the toolchain (not a 
description)? What was the exact output (not a description)?

Thirdly, I do not recommend to run your code on a consumer GPU like an RTX 
card. They perform well with single precision numbers but are not better 
than CPUs in case of double precision operations which are employed in 99 % 
of the cases of CP2K. This means, we usually do not expect a performance 
boost on consumer GPUs in contrast to high-performance GPUs.


Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 14:31:07 UTC+2:

> 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
>>>>>
>>>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1d7d95d6-d189-4472-82f1-694aa8c08286n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240611/2ed34202/attachment.htm>