[CP2K-user] ask for help : compile CP2K with CUDA 9.0 using lcoal_cuda file

[jt Yang]

Hi Bai,

The snapshot you posted is not the whole wrong command line, it's just a 
part of it.

Though I don't have any idea now, also I didn't use MKL, more details like 
compiler used and the version(newest is 7.1 now) number may let you get 
more help.

After checking your file, I found your CP2K version is 6.1, I believe you 
would want the newest version, 7.1 now, or may you will encounter with more 
problems even if you solved this one.

Regards,

jtyang



On Wednesday, December 25, 2019 at 7:58:46 PM UTC+8, lizzy bai wrote:
>
> Hi Yang,
>
>
> Thank you very much for your reply. I found I have compiled CP2K with CUDA 
> successfully. I only finished the compile with CPU bu using the local.psmp. 
> Now when I compile the CP2K using the local_cuda file.The error shown as 
> below. Could you find anything wrong with this error. Here I attached the 
> local_cuda file here. 
>
> Thank you very much for ant suggestion in advance .
>  Merry Christmas!
>
> [image: error.jpg]
>
>
> Liyi Bai
>
>
>
> 在 2019年12月24日星期二 UTC+9下午2:38:11，jt Yang写道：
>>
>> Hi, bai
>>
>> If you've compiled a CP2K with GPU supported, it should under 
>> "exe/local_cuda/",
>> you should complie the codes with GPU option to get a GPU version, not 
>> just complie it on a GPU node.
>>
>> You can follow the official advices on CP2K's intallation instruction 
>> page,
>> see what I've posted here may also make some helps.
>> https://groups.google.com/forum/#!topic/cp2k/W8gKaspnqxo
>>
>> And also here which oschuett <https://github.com/oschuett> posted:
>> https://github.com/cp2k/cp2k/issues/702
>> May mean CP2K not support multi-GPU yet, so when you run it successfully 
>> at last, it will only run on one GPU, but you can still give a thumb up to 
>> the issue.
>>
>> Good luck,
>>
>> J.T.Yang
>>
>> On Friday, December 13, 2019 at 6:50:22 PM UTC+8, lizzy bai wrote:
>>>
>>> Dear Users.
>>>
>>> I have compiled the Cp2K on the GPU 
>>>
>>> The executable file generated in the /exe/local  are shown in snapshot 
>>> below.
>>>
>>> I can run the job by using command "mpirun -np 8 cp2k.psmp  -i  
>>> example.inp -o out.txt". By following the command , the job only calculated 
>>> with cpu instead of GPU.
>>>
>>> Does any know how to run with GPU ? Which CP2K execute file should I use?
>>>
>>>
>>> Thank you very much in advance.
>>>
>>> [image: WeChat Image_20191213192017.png]
>>>
>>>
>>>
>>>
>>> Best Wishes
>>>
>>> Liyi Bai
>>>
>>
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