[gmx-users] problems with gmxtest.pl

Bernhard Bandow bandow at rrzn.uni-hannover.de
Thu Mar 12 18:34:22 CET 2009

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:
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

  Dr. Bernhard Bandow            Phone: +49 511  762 794727
  Leibniz Universitaet Hannover  FAX:   +49 511  762 3003
  RRZN / HLRN                    Email: bandow at rrzn.uni-hannover.de
  Schlosswender Str. 5
  D-30159 Hannover               http://www.rrzn.uni-hannover.de/
  Germany                        http://www.hlrn.de/

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