[CP2K-user] [CP2K:14155] Re: Regarding GPU version

[Jörg Saßmannshausen]

Hi Alfio,

many thanks for this and the other reply and apologies for my slow response. 
Snowed under with work for the last few week. 

I will look into that and can report back regarding the performance of cp2k 
with the new A100 cards if that is of interest. 

All the best from a dull London

Jörg

Am Montag, 2. November 2020, 09:11:08 GMT schrieb Alfio Lazzaro:
> Hi Jörg,
> Assuming that you want to run on a single GPU, I think you can fit this
> benchmark:
> 
> https://github.com/cp2k/cp2k/blob/master/benchmarks/QS_DM_LS/H2O-dft-ls.NREP
> 2.inp
> 
> Note that the problem is not the time, rather the memory available.
> Assuming that you can run on a single GPU, then the test should run in a
> reasonable amount of time (minutes), no need to run 1h.
> Make sure you use libxsmm for the CPU execution so that you can make a fair
> comparison CPU-GPU executions.
> 
> Time ago I gave some explanations on how to understand what the performance
> benefit of the GPU is:
> 
> https://github.com/cp2k/cp2k/issues/73
> 
> Let me know if you need anything else (or write to me directly, I don't use
> to read the forum so often)...
> 
> Alfio
> 
> Il giorno giovedì 29 ottobre 2020 alle 17:23:13 UTC+1 sassy ha scritto:
> > 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