[CP2K-user] [CP2K:17016] Re: CP2K Hardware Requirements

[Sam Broderick]

Hi NÍcolas

It depends heavily on the problem 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:


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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