[CP2K-user] Could I specify how many GPUs I want in CP2K?

[jt Yang]

Hi bai

Excuse me for late reply, and thank you for your kindly answer.

Unfortunately, the GPU options of command line you mentioned is for LAMMPS, 
which cannot be recognized by CP2K or openmpi , and seems the only way to 
do this is to use CP2K itself's option, not mpirun's or any other's.

Regards,

J.T.Yang

On Friday, December 13, 2019 at 6:36:24 PM UTC+8, lizzy bai wrote:
>
> Hi Yang
>
> When I specify the number of GPU to paralla run in LAMMPS, I set like this 
> "mpirun  -np 2 lmp_gpu -sf -pk gpu 2 -in in.ij"
> I have not tried in CP2K. May I know how you upload the GPU to perfom the 
> calculation?
>
>
> All the best 
>
> Liyi Bai
>
>
> 在 2019年12月10日星期二 UTC+9下午10:10:48，jt Yang写道：
>>
>> Hi,everyone
>>
>> I've compiled newest cp2k(7.0 development) in my serve, unfortunately for 
>> some reason, I can't specify the gpu numbers I want with PBS.
>>
>> Could I specify how many GPUs I want in CP2K? like set "nthreads=2" in 
>> config file?
>>
>> Thanks for any advice.
>>
>> J.T.Yang
>>
>
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