DBCSR assertion failed

[Ondrej Marsalek]

Sorry, trouble with the attachment. The file is here:

http://www.molecular.cz/~marsalek/tmp/test.tar.gz

On Fri, Feb 19, 2010 at 00:19, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> Dear all,
>
> I attach a sample input that produces an error with CP2K from
> 2010-02-18. My output is also attached. I have tested that the error
> occurs on 1, 4 and 32 cores. The error occurs just before any output
> of SCF iterations. This is it:
>
>  ASSERTION FAILED:         9.EQ.        8
>  dbcsr_error_print_stack
>  error%msg=source/new bin array sizes not equal
>  error%routine=rebin_distribution
>  error%etype=          -1
>  error%level=           1
>  error%line=        6726
>  error%stack%level=           0
>  dbcsr_error_stack_size=          10
>
> The system is a 32 water cluster in a 20 A box. I am sorry that it is
> not smaller, but reducing the number of molecules made the problem
> disappeared. The input is pruned as much as possible to still see the
> error. Getting rid of ROKS and using UKS makes it run fine, but I need
> ROKS, as I need SIC. It fails in a minute or two, but it needs a
> relatively large memory (around 4 GB).
>
> The executable is built with gfortran 4.3.3 and uses MKL 11.1. I will
> provide more information if needed.
>
> Could someone please check if they can reproduce this? And if so,
> could someone please have a look at the issue?
>
> Thanks a lot,
> Ondrej
>