[CP2K-user] Regression Test With multi-gpu

[jt Yang]

Hi lin,

I encountered with similar question with CP2K(7.0 development) and still 
looking for help,
which version you're using?

Though I made a binary file could pass all test, I can't run it with conf 
file,

Besides, I have two gpus, when run without conf file, only one of two doing 
job and I see in your conf file, no keywords specify how many gpus should 
be used, which is another question confusing me.

Good luck,

J.T.Yang 

On Thursday, December 5, 2019 at 2:49:41 PM UTC+8, vitesse lin wrote:
>
> Hi everyone,
>
> Can CP2K regression test run on multiple-GPU or what configuration I used 
> is incorrect?
>
> "local_cuda.psmp.conf" is as follow.
> export FORT_C_NAME=local_cuda
> dir_base=$PWD
> cp2k_version=psmp
> dir_triplet=${FORT_C_NAME}
> export ARCH=${dir_triplet}
> cp2k_dir=../cp2k
>
> numprocs=4
> numthreads=2
> maxtasks=8
>
> leakcheck="NO"
> default_err_tolerance="1.0E-14"
> cp2k_run_prefix="mpirun -np ${numprocs}"
> job_max_time="900"
>
> Failed tests are as follow.
>
>    1. libcp2k_unittest                
>    2. ice.inp                         
>    3. H2O-qmmm-none-force-mixing-1.inp
>    4. RI_MP2_H2O_NONORTHO_MME.inp     
>    5. farming-1.inp                   
>    6. N3_dp_md.inp                    
>    7. farming.inp                     
>    8. dbcsr_types_01.inp              
>    9. farming-1.inp                   
>    10. farming-2.inp                   
>    11. farming-3.inp                   
>    12. farming-4.inp                   
>    13. farming-5.inp                   
>    14. farming-6.inp                   
>    15. farming-7.inp                   
>    16. farming-8.inp                   
>    17. farming-9.inp
>
> The partial log of regression output.
>
> *************************** testing started ******************************
>  started on  Thu Dec 5 00:28:56 CST 2019
>  configuration: local_cuda-psmp
>  regtesting location summary file: 
> /home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/summary.txt
>  regtesting location error_summary file: 
> /home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/error_summary
>  regtesting location memory_summary file: 
> /home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/memory_summary
>  regtesting location output dir: 
> /home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56
>  regtesting location last dir: 
> /home/result/regress-4-2-8/LAST-local_cuda-psmp
> ---------------------------- Settings ------------------------------------
> maxtasks         = 8
> numprocs         = 4
> OMP_NUM_THREADS  = 2
> cp2k_run_prefix  = mpirun -np 4
> cp2k_run_postfix =
> cp2k_prefix      = mpirun -np 4 
> /home/result/regress-4-2-8/../cp2k/exe/local_cuda/cp2k.psmp
> cp2k_postfix     =
> cp2k_version     = psmp
> dir_triplet      = local_cuda
> job_max_time     = 900
> leakcheck        = NO
> doretest         = no
> nobuild          = nobuild
> quick            = quick
> noreset          = reset
> shard            = 1 / 1
> skiptest         = noskiptest
> do_unit_test     = yes
> farming          = no
> maxbuildtasks    = 8
>
> Thanks,
> Vitesse.
>
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