[CP2K:2281] Re: cp2k and Bader analysis

Jörg Saßmannshausen jorg.sassm... at strath.ac.uk
Fri Sep 18 14:02:32 UTC 2009

Dear Axel,

> > I actually tried the Bader code from the group in Texas once and after a
> > long calculation it segfaulted. So I gave up on that and went back to the
> > AIM2000 program.
> the Utexas code is the fastest and best bader code, that i have
> ever come across. same as cp2k, it puts some demands on the compiler,
> so if it crashed for you, most likely it was miscompiled or you fed
> it bad data. i have been using it several times and it was always
> working well, fast, and efficient.

That was the original intension for using the code: speed.
I had downloaded their binary file (Linux x86-64) and was running it on Debian 
Lenny 64bit (Intel i7 quadcore) machine. The input file was a Gaussian 
calculation and I thus generated the cube file with Gaussian. The calculation 
itself was ok, I was using the G03 generated wfn file as the input file for 
the AIM2000 program which worked well (same calculation).
So, assuming their compiled binary file is ok and assuming the calculation was 
ok, the problem could be a missgenerated cube file. Maybe I should look into 
it again now that I got a bit more time on my hands.

All the best from Glasgow!


Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

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