problem with new 'do_regtest' script

Ole Schütt o... at schuett.name
Wed Jul 1 11:35:17 CEST 2015


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 
>
> -- 
> ************************************************************* 
> Dr. Jörg Saßmannshausen, MRSC 
> University College London 
> Department of Chemistry 
> Gordon Street 
> London 
> WC1H 0AJ 
>
> 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 
>
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