[CP2K-user] [CP2K:16170] Re: The CP2K8.2 GPU version is much slower than CP2K7.1 GPU version

[Alfio Lazzaro]

Please, show the timers at the end of the CP2K run so that we can compare 
where you are spending time. Then, tell us how you are compiling CP2K. For 
example, are you considering the GPU grid compilation in 8.2?

Il giorno mercoledì 3 novembre 2021 alle 04:09:31 UTC+1 qiy... at gmail.com ha 
scritto:

> Hi, Dear CP2K deverlopers
>         I'm trying to optimizing H2O-256.inp in CP2K7.1, Here is the 
> benchmark result:
>   **** **** ******  **  PROGRAM STARTED AT               2021-11-03 
> 10:05:57.720
>  ***** ** ***  *** **   PROGRAM STARTED ON                                
>  hpc42
>  **    ****   ******    PROGRAM STARTED BY                                
>   root
>  ***** **    ** ** **   PROGRAM PROCESS ID                                
> 877565
>
>   **** **** ******  **  PROGRAM ENDED AT                 2021-11-03 
> 10:14:13.855
>  ***** ** ***  *** **   PROGRAM RAN ON                                    
>  hpc42
>  **    ****   ******    PROGRAM RAN BY                                    
>   root
>  ***** **    ** ** **   PROGRAM PROCESS ID                                
> 877565
>
> The whole process takes exactly 9 mins in my 64 core ARM64+NVIDIA A100 
> machine, The bench command is as following:
> mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1 cp2k.psmp 
> benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log
>
> When I switch to the newest CP2K8.2,  The benchmark result shows that 38% 
> slower compared to the previous result. It takes 13.6 mins!
> [root hpc42 cp2k-8.2]# time -p mpirun --allow-run-as-root -np 64 -x 
> OMP_NUM_THREADS=1 cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log
> real 819.39
> user 45364.02
> sys 2102.99
>
> Can anyone tell me what was going on and how to acclerate H2O-256.inp?
>
> PS: CP2K7.1 uses elpa2019(GPU enabled) and CP2K8.2 didn't use elpa because 
> of an compile error.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/aa5dd9ec-ca67-45b3-b214-605ff1ec3436n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211103/8ac6b919/attachment.htm>