[CP2K:2626] Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix

[Aron Ahmadia]

Thanks!

I will advise Tuath.

-Aron

On Wed, Mar 17, 2010 at 4:50 PM, Teodoro Laino <teodor... at gmail.com> wrote:
> 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
>>
>>
>
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