[CP2K:4952] Re: too many steps in some test jobs

[Jörg Saßmannshausen]

Dear all,

further my last email I finally got around to do some more testing here.

On my test cluster where I successfully installed cp2k version 2.4.0 I found 
that using these versions of the mkl library:
2013.4.183
2013.2.146
2013.1.177

the code breaks with the error message:
STOP Too many

Thus, I am quite confident something funny is going on with the mkl here. Does 
anybody got similar experiences here?

However, I have seen the announcement for 2.5.0 yesterday so I will try that 
version as well.

I thought I let people know about the outcome of my tests so if somebody 
stumbles over a similar problem at least for me the solution is: don't use 
MKL.

All the best from a sunny London!

Jörg 

On Tuesday 18 Feb 2014 14:33:55 Matt W wrote:
> > Hi Jorg,
> 
> nothing much to add except a couple observations as nothing else has been
> suggested:
> 
> I think libxc should only be used  in regtest-libxc, so if you're failing
> elsewhere probably not the culprit
> gfortran 4.6.? is pretty well tested with CP2K, as you heard from Joost a
> week or two ago, so probably not the culprit
> 
> So, I'd guess either MKL, or maybe (hopefully not) MPI libraries. Is this
> Legion?
> 
> Matt

-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
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