[CP2K-user] [CP2K:14137] Re: Regarding GPU version

[Jörg Saßmannshausen]

Hello Alfio,

Many thanks! I am not after the last bit of performance but more to get an 
idea which of the cards I can use would be better suited for us. 
If you don't mind: can I run any DFT based job to try that out or are there 
some which are better suited? I was thinking of one which is running say 1h or 
so on a CPU. Too short and you might get too much noise, too long and I don't 
get as much testing done as I would like to. 

I will have a look at the github page. 

All the best from a wet London

Jörg

Am Donnerstag, 29. Oktober 2020, 06:19:21 GMT schrieb Alfio Lazzaro:
> Hello Jörg,
> Although CP2K doesn't A100 optimized kernels, you can always use the V100
> ones. I don't expect a big performance impact.
> But if you really want to, please check here on how to optimize for
> A100:
> https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2
> -accelerator-backend/2-libsmm_acc/3-tune.html
> 
> Best regards,
> 
> Alfio
> 
> Il giorno mercoledì 28 ottobre 2020 alle 23:26:28 UTC+1 sassy ha scritto:
> > Hi Fabian, hi all.
> > 
> > I am hijacking a bit this thread as I think it is relevant.
> > I will have access to a GPU test machine which got the new Ampere GPU
> > cards
> > installed. If I get the Wiki page correctly, I would need to set the GPU
> > version to A100, i.e.
> > --gpu-ver=A100
> > 
> > Are the Ampere cards already supported in CP2K? Given that the latest
> > version
> > was released *before* the Ampere cards were around, I got the feeling that
> > might not be the case.
> > 
> > Thanks for your help.
> > 
> > All the best from a dark and cold London
> > 
> > Jörg
> > 
> > Am Dienstag, 18. August 2020, 08:41:34 GMT schrieb fa... at gmail.com:
> > > Hi Bidesh,
> > > 
> > > this option will select the which architecture to optimize for. You can
> > > simply choose the one which is closest to you card. According to
> > > https://en.wikipedia.org/wiki/CUDA the GTX 1660 Ti has compute
> > 
> > capability
> > 
> > > 7.5, so you should use --gpu-ver=V100
> > > 
> > > Best,
> > > Fabian
> > > 
> > > On Tuesday, 18 August 2020 at 09:23:08 UTC+2 bide... at gmail.com
> > 
> > wrote:
> > > > Hi all,
> > > > 
> > > > I don't know if this topic is relevant or not but I am facing a
> > > > problem
> > > > while compiling cp2k with cuda.
> > > > I have a GPU nVIDIA GTX1660ti. I have installed CUDA. Now while
> > 
> > compiling
> > 
> > > > what should I put in --gpu-ver=. As its showing only K20X, K40, K80,
> > 
> > P100,
> > 
> > > > V100 are allowed.
> > > > Thanks in advance.
> > > > 
> > > > Bidesh Kirtania
> > > > Research Scholar