[CP2K-user] cp2k memory allocation error > 2GB

[Alfio Lazzaro]

Your assumption is correct, MPI cannot allocate more than 2 GB. You have to 
use more MPI ranks (is there any reason to limit to 2 ranks and 20 
threads?).

Best regards,

Alfio


Il giorno venerdì 10 maggio 2019 16:06:07 UTC+2, Puneet Singh ha scritto:
>
> Hi,
> I am trying to run a cp2k-2.1 executable compiled using gcc 7.2.0 and 
> openmpi 3.1.2
> Wen i run H20-1024.inp test case on system having 256G memory 
> (insufficient memory is not issue here), i get following error - 
>
> *"MPI cannot allocate more than 2 GiByte*
>
> * ===== Routine Calling Stack =====*
>
>
> *           18 mp_allocate_d*
>
> *           17 dbcsr_data_new*
>
> *           16 make_images*
>
> *           15 make_m2s*
>
> *           14 dbcsr_multiply_generic*
>
> *           13 apply_single*
>
> *           12 apply_preconditioner_dbcsr*
>
> *           11 qs_ot_get_derivative*
>
> *           10 ot_mini*
>
> *            9 ot_scf_mini*
>
> *            8 qs_scf_loop_do_ot*
>
> *            7 qs_scf_new_mos*
>
> *            6 scf_env_do_scf_inner_loop*
>
> *            5 scf_env_do_scf*
>
> *            4 qs_energies*
>
> *            3 qs_forces*
>
> *            2 qs_mol_dyn_low*
>
> *            1 CP2K*
>
>
> *--------------------------------------------------------------------------*
>
> *MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD*
>
> *with errorcode 1.*
>
>
> i used only 2 processed for this run , for my 40 core machine  as - 
>
> *OMP_NUM_THREADS=20 mpirun -np 2 ./cp2k.psmp -i H2O-1024.inp*
>
>
> smaller test cases work fine (upto 256)
>
> I can recall the earlier i was able to run  with16 processes succesfully 
> with 1024 test case.
> It seems that there is limit of memory per MPI process, Is there a way to 
> get past the 2 GB limit wihout increasing processes  ? -
>
> Please let me know if i can provide more information on this issue from my 
> end.
>
> Regards,
> Puneet
>
>
>
>
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