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

[Puneet Singh]

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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