problem with new 'do_regtest' script

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Wed Jul 1 11:30:04 CEST 2015


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.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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