[CP2K-user] [CP2K:20878] Re: CP2K on LUMI

[Johann Pototschnig]

AD 2) The line "GPU backend is enabled" is not part of CP2K, but DBCSR 
(which handles block sparse matrices, https://github.com/cp2k/dbcsr). It 
seems that it was added recently to DBCSR:

207fbb72e545 src/core/dbcsr_config.F       (Augustin Bussy     2024-06-12 
14:52:05 +0200 670)             "DBCSR| ACC: GPU backend is enabled", 
dbcsr_cfg%run_on_gpu%val, dbcsr_cfg%run_on_gpu%print_source()

I don't know when CP2K switched to this version of DBCSR.

On Thursday, November 7, 2024 at 3:19:57 PM UTC+1 Daniele Passerone wrote:

> Dear forum, 
>
> Recently the supercomputer LUMI has been upgraded with the LUMI/24.03 
> software environment. 
> With the version 23.09 we could run on the GPU partition (8 Gpu per node), 
> following the prescription:
>
>
>    - *When running on LUMI-G, run using 8 MPI ranks per compute node, 
>    where each rank has access to 1 GPU in the same NUMA zone. This also means 
>    that you have to OMP_NUM_THREADS=6-7 to utilize all CPU cores. Please note 
>    that using all 64 cores will not work as the first core in each CCD is 
>    reserved for the operating system, so that only 56 cores are available.*
>
> The version we use on the old environment 23.09 was 
>
> CP2K/2024.1-cpeGNU-23.09-GPU
>
>
> (easybuild)
>
>
> Which is described on the LUMI website as 
>
>
> *"CP2K 2024.1 release compiled with AMD GPU support enabled for CP2K 
> itself and several of the libraries (SpFFT, SpLA). Cray Programming 
> Environment 23.09 used together with the unsupported rocm/5.6.1 module 
> installed by the LUMI Support Team."*
>
>
> With the new environment, we are advised to compile accordingly, using 
> easybuild. 
>
>
> https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/
>
>
> The code was compiled (2024.2) , but then DFT SCF steps fail with an error 
> like that:
>
>
>
>
> *******************************************************************************
> * ___
> *
> * / \
> *
> * [ABORT] 
> *
> * \___/ G vector not found
> *
> * | 
> *
> * O/| 
> *
> * /| | 
> *
> * / \ pw/pw_grids.F:1848
> *
>
> *******************************************************************************
>
> or during an initial part of the run 
>
>
>  
>
>  
>
>  *** WARNING in atoms_input.F:123 :: Overwriting coordinates. Active    *** 
>    
>
>  *** coordinates read from &COORD section. Active coordinates READ from 
> ***    
>
>  *** &COORD section                                                     
> *** 
>
>  
>
> in which the job quits without any error message. 
>
>
> Questions:
>
>
> 1) Is there somebody who can help me understanding why those jobs fail, 
> and how to properly compile cp2k on lumi?
>
>
> The LUMI support (Emanuele Vitali) discovered that the newest cp2k version 
> (with 24.03 environment, CP2K 2024.2) has a line in the output:
>
>
>  DBCSR| ACC: GPU backend is enabled                                        
>     T (D)
>
> that is not present in the CP2K 2024.1 compiled with 23.09. 
>
> So his hypothesis was that the CP2K 2024.1 that was working well was *NOT 
> using GPU support., and that the problems in 2024.2 24.03 come from trying 
> to use GPU support. *
>
> In my opinion (and also Marcella Iannuzzi's) this makes no sense, since we 
> are sure that the scaling and performance (1 RANK - 1 GPU) was going well 
> with the old version.
>
> 2) Is it true that the line "GPU backend is enabled" was added in 2024.2?
>
>
> Thank you for any help, 
>
> Daniele
>
>
>  
>
>
>

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