[CP2K:1810] Re: non-orthorhomic variable cell optimization

Teodoro Laino teodor... at gmail.com
Thu Feb 26 14:16:34 UTC 2009

There a no bugs due to the patch I applied. If you would see what I 
changed is actually only something in the print statement.

Please don't think that sending an input file for which you need to wait 
1 hour to see something will motivate us in looking for bugs (700 Ryd, 
TZVP!!). What you sent is almost useless.

Having said that if the cell doubles at the 1st step the reason is that 
your stress tensor is huge (and you can control the cell optimizer in 
order to handle that!).
 From my point of view there's no bug and your report (according my 
opinion) is to be considered closed.

Trying to run your input file is mostly a waste of time.
If you have some time please read:



Rad wrote:
> Thank you everybody for all the feedback.
> I have tested DCACP on several periodic systems (about a dozen) using
> CP2K and found out they really perform well. Performance is not a
> problem at all. On Cray-XT5 it is a breeze with 256 processors. The
> particular system I mentioned was also working for as high
> cutoff as 2000 Ry (starting from 700 Ry) until the patch was applied.
> I still have the old executable and it goes through fine execpt for
> printing a different parameter at the 0th step. The patch also works
> for all the non triclinic systems.
> That is why I have uploaded the test input along with the potential to
> see if you can reproduce the error. If you cannot reproduce the error
> then I will try the patch on a different architecture (I doubt that
> will change the result) and see what happens.
> Thanks again for your prompt response.
> Rad

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