[CP2K:1534] regtest failure

[Teodoro Laino]

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
> 
> >