[gmx-users] problems with gmxtest.pl

[Bernhard Bandow]

Dear users and developers of gromacs,

although running the tests is straight forward some advice how to
interpret the results would be helpful.
If a test ends with
Testing xyz . . . PASSED but check mdp file differences
and 'diff' of the mdp files shows a differenet file header only
everything seems to be fine. Is this right?

One of the 45 pdb2gmx tests fails. Presumably it is that one which puts
its files into:
pdb2gmx/pdb-6pti/ffencads/none/spc
The potential energies of the other tests in ener.log deviate from those
in reference_s.log. Is there a rule of thumb how small the deviations
should be in order to be tolerable?

Best regards

Bernhard Bandow

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