problem with new 'do_regtest' script

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Wed Jul 1 11:42:31 CEST 2015


Hi Ole,

no, I have not. I have downloaded it from the website around 2h ago.

I have noticed there is one which comes with the cp2k version as well. I will 
give that one a go and report back.

I simply assumed that the one on the webpage is the latest one.

Regards

Jörg

On Wednesday 01 Jul 2015 10:35:17 you wrote:
> Hi Jörg,
> 
> have you tried to use the do_regtest script that comes with cp2k, ie. the
> latest version from svn trunk?
> There have been a number of recent changes related to regtesting.
> 
> -Ole
> 
> Am Mittwoch, 1. Juli 2015 11:30:15 UTC+2 schrieb sassy:
> > Dear all,
> > 
> > I got a strange problem when I am using the newer version of the
> > do_regtest
> > script which Joost provided some time ago and where Marko done some major
> > revisions.
> > 
> > What I am doing is I copy the script in a directory called cp2k, which
> > itself
> > contains the directory of the installation I want to test, i.e.
> > cp2k-2.6.0.
> > I do the modifications which are required, i.e. the build triple etc.
> > 
> > However, a number of tests have a runtime fail with this error message:
> > 
> > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> > /usr/local/src/cp2k/TEST-Linux-x86-64-gfortran-
> > popt-2015-07-01_09-15-58/QS/regtest-gpw-1/NO2_lsd.inp.out
> > 
> >  ********************************************
> >  *** ERROR in open_file (MODULE cp_files) ***
> >  ********************************************
> >  
> >  *** The specified OLD file <../../../data/BASIS_SET> cannot be opened.
> > 
> > Obviously, something is wrong here. I tried to work out the directory
> > where
> > the test is run from, i.e. from the one where the script is placed, or
> > where
> > the input file is placed, and hence copied the 'data' directory in the
> > correct
> > place but that still produces the same error.
> > 
> > The older version of the script I have, the one which does not contain
> > the parallel run or the setting for the tolerance factor, is still
> > working well.
> > 
> > Where do I go wrong here?
> > 
> > All the best from a hot London!
> > 
> > Jörg
> > 
> > 
> > email: j.sas... at ucl.ac.uk <javascript:>
> > web: http://sassy.formativ.net
> > 
> > Please avoid sending me Word or PowerPoint attachments.
> > See http://www.gnu.org/philosophy/no-word-attachments.html

-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
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.
See http://www.gnu.org/philosophy/no-word-attachments.html
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