[CP2K:1535] Re: regtest failure

[Ondrej Marsalek]

dear teo,

thank you for the explanation and the update. i have looked at the
condition statement in the source before reporting but i was not sure
what it meant.

now i can get back to the original problem that brought me to C.inp,
but that is for a separate thread.

cheers,
ondrej


On Fri, Nov 7, 2008 at 09:46, Teodoro Laino <teodor... at gmail.com> wrote:
>
> Dear Ondrej,
>
> these kinds of error messages rarely depend on compiler issues. They are
> error messages which pop-up like barriers in the code flow, if certain
> conditions are not met. These barriers are introduced to avoid that the
> code flow proceeds for cases which cannot be properly handled with the
> present implementation.
>
> What you see is exactly this case.
> Berry phase moments are not implemented for system whose MOs have
> non-uniform occupation numbers. (C.inp is one of these cases).
>
> I would kindly ask people to report these kind of error messages
> whenever you find them, so we can substitute these obscure error
> messages with non-implemented error messages (at least when a message
> like this one appears it will be clear the reason).
>
> Thanks again and in the CVS there's an updated error message for this case.
> cheers
> Teo
>
> Ondrej Marsalek wrote:
>> dear cp2k users,
>>
>> i have encountered the following problem with the regression test QS/C.inp:
>>
>> changing the print_level to anything more verbose than low induces the
>> following error:
>>
>> ---------------------------------------------------------
>> [isis:32246] MPI_ABORT invoked on rank 0 in communicator
>> MPI_COMM_WORLD with errorcode 1
>>  CP2K| condition FAILED at line 694
>>  CP2K| Abnormal program termination, stopped by process number 1
>>   DDAP FULL DENSITY charges:
>>   Atom     |    Charge
>>
>>      1  C     0.000000
>>   Total       0.000000
>>
>>
>>  ELECTRIC MOMENTS
>>  *
>>  *** 09:18:35 ERRORL2 in qs_moments:qs_moment_berry_phase processor      0  ***
>>  ***  err=-300  condition FAILED at line 694                                ***
>>  *
>>
>>  ===== Routine Calling Stack =====
>>
>>             6 qs_moment_berry_phase
>>             5 qs_scf_post_moments
>>             4 scf_post_calculation_gpw
>>             3 qs_energies
>>             2 qs_forces
>>             1 CP2K
>>  CP2K| condition FAILED at line 694
>>  CP2K| Abnormal program termination, stopped by process number 0
>> [isis:32247] MPI_ABORT invoked on rank 1 in communicator
>> MPI_COMM_WORLD with errorcode 1
>> ---------------------------------------------------------
>>
>> i have the following setup and i can provide more information, if it
>> is relevant:
>>
>> current cvs cp2k source
>> intel compiler 10.1.018
>> intel mkl
>> processor: intel core2 and intel xeon (happens on both)
>> both optimising and non-optimising compiler settings, so these
>> probably don't matter
>>
>> other than that, the binary seems to be doing fine. i know the
>> regtests are not to be changed and used and so on, but as the
>> print_level is only related to output, i thought this could be an
>> indication of some other problem. anyone else able to reproduce this
>> or explain what the reason is?
>>
>> thanks,
>> ondrej marsalek
>>
>> >
>
>
> >
>