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

[Puneet Singh]

Hi,
Thank you for the reply
I have 2 sockets in my machine 
Each socket has 20 cores

I was trying to bind 1 process per NUMA node to check performance gain/loss 
.

I was able to run cp2k with 10 MPI Processes (5 per socket).

Regards,
Puneet


On Monday, 13 May 2019 11:21:21 UTC+5:30, Alfio Lazzaro wrote:
>
> 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
>>
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190516/986ca111/attachment.htm>