DBCSR assertion failed

Ondrej Marsalek ondrej.... at gmail.com
Thu Feb 18 23:19:43 UTC 2010

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
 error%msg=source/new bin array sizes not equal
 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,

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