[CP2K-user] [CP2K:17018] Re: CP2K Hardware Requirements

[Nícolas]

Hi Sam,

Thank you very much! 

I will run some tests and verify.

Thank you again.
Nícolas
Em segunda-feira, 23 de maio de 2022 às 05:06:31 UTC-3, wave... at gmail.com 
escreveu:

> Hi NÍcolas
>
>
> It depends heavily on the problem (what you ask cp2k to calculate) and how 
> you run cp2k. Take a look at the output file to understand the memory - 
> unfortunately, cp2k doesn't tell you memory used directly, but rather total 
> and available, so you have to subtract.
>
>
> The hyper-threading might be doing something, but it can also slow down 
> your calculation. I use:
>
>
> mpirun -n 2 --bind-to numa --map-by numa -display-map cp2k.psmp -i 
> my-cp2k-run.inp > my-cp2k-run.out
>
>
>
>    1. The 'bind-to numa' and 'map-by numa' make use of the os's 
>    understanding of the processor. 
>    2. These two together neatly puts the mpi ranks per cpu socket. 
>    3. The '-display-map' writes the mpi assignments at the beginning of 
>    the output. 
>
>
> Kind Regards
>
>
> Sam
>
> On Friday, May 20, 2022 at 4:17:27 PM UTC+2 Nícolas wrote:
>
>> Hi everyone!
>>
>> According to this documentation: 
>> https://brehm-research.de/files/spec_tutorial_2018.pdf I need to have 4 
>> GiB of RAM per CPU core, but I can run CP2K with 128 process on a machine 
>> with 2 sockets of 32 cores per socket and 2 thread per core, totalizing 128 
>> threads and 64 cores, although that machine has only 128GB of RAM.
>>
>> Does anyone knows why can I do this?
>>
>> P.S.: In another machine with 2 sockets of 64 cores per socket, 2 thread 
>> per core and 512GB of RAM, when I run CP2K with 128 proccess I got Out Of 
>> Memory(OOM).
>>
>> Thank you.
>> Nícolas
>>
>

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