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

[lizzy bai]

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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