[gmx-developers] Regressiontest problem: grompp -ref option always on

[David van der Spoel]

Hi,

trying to get the regresiontests working in master I find that all test 
fail due to the grompp -ref xxx.trr flag. If the xxx.trr is not present, 
grompp will fail. As far as I know this file is used only for rotation 
tests, right? So why is the option there?

Apparently Gilles Gouaillardet implemented this in march:

commit ab36251e14a66537d3383dfb66fa46af3f9adaaa
Author: Gilles Gouaillardet <gilles at rist.or.jp>
Date:   Fri Mar 13 10:51:38 2020 +0900

     gmxtest.pl: always pass the -ref option to grompp

     Now gmx grompp -ref <file> considers <file> is optional,
     always use this option to support running gmxtest.pl from an
     other directory.


The problem goes away when I checkout the branch just before this was 
implmented, i.e. 9d7806e90b658eec89dd1157aaeea057a4c469dd

Cheers,
-- 
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org