[CP2K:2625] Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix

[Teodoro Laino]

Dear Aron,

it is a memory allocation failure. Probably increasing the number of 
processors may help you.

Cheers
Teo

Aron Ahmadia wrote:
> Dear CP2K Development Team,
>
> I am a computational scientist at KAUST supporting researcher Thuat T
> Trinh in Lyon.  We have attempted a CP2K Installation on our
> supercomputer facilities and were able to validate a basic
> installation linked against BLACS, ScaLAPACK, and FFTW.
> Unfortunately, larger jobs are failing with the following stack trace:
>
>   
>>  **** Local logger file of mpi task      11 in communicator********
>>  **** pid=     111 host=ionode111
>>  **** file created by ****
>>
>>  ===== Routine Calling Stack =====
>>
>>             5 build_core_hamiltonian_matrix (forces)
>>             4 qs_forces
>>             3 velocity_verlet
>>             2 qs_mol_dyn_low
>>             1 CP2K
>>  **** file created by ****
>>     
>
>   
>>  *** 15:42:09 ERRORL2 in qs_core_hamiltonian:build_core_hamiltonian_matrix  ***
>>  *** processor     11  err=-300  condition FAILED at line 625               ***
>>     
>
> I have not had time to physically inspect the code for the failed
> assertion, and before I did so I wanted to raise this on the mailing
> list to see if it is a known issue.
>
> Thanks in advance,
> Aron Ahmadia
>
>