Segmentation Fault using ROKS

Frank Uhlig uhlig... at
Fri Aug 5 08:58:37 UTC 2011

Dear CP2K developers,

I am trying to run calculations with the Quickstep module for small
systems with an uneven number of electron. Thus, I am using the ROKS
scheme as implemented in CP2K.

For the test case attached the program received a floating point
exception in the first step of the SCF optimization. The output from
gdb is as follows:

Program received signal SIGFPE, Arithmetic exception.
0x000000000052ed5c in cp_dbcsr_interface::match_1_dist
(new_dist=Cannot access memory at address 0x1
) at /home/frank/prog/cp2k/src/cp_dbcsr_interface.F:4116
4116	    FORALL (i = sz+1 : new_size)

The segmentation fault only occurs in a ROKS and not in an UKS
calculation. The latter runs fine and seems to give reasonable
I have seen this error occur several times in different systems always
just with the ROKS scheme.

Attached you can also find the arch file used for building CP2K
(development version from today) as a reference.
When using the "stable/release" version of CP2K from today (build with
the same arch file), the calculation also runs fine with both ROKS and

I would appreciate any suggestions and help on fixing this problem.

Best regards,
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