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

[lizzy bai]

Hi Yang,


I have compiled CP2K 6.1 with CUDA . It works now.

Thank your very much for your discussion.


Best Wishes

Liyi

在 2019年12月30日星期一 UTC+9上午1:17:50，jt Yang写道：
>
> 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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