[gmx-users] Test suite failures

David van der Spoel spoel at xray.bmc.uu.se
Tue Mar 2 09:40:01 CET 2004

On Tue, 2 Mar 2004, Ross Nobes wrote:

>I am trying to confirm that (non-MPI) version 3.2.1 runs correctly on our
>Linux Xeon machine. If I install GROMACS via the RPM package, and then run
>the test suite (obtained from the CVS server), I get failures for a number
>of jobs:
>Testing dec+water . . . FAILED. Check files in d.dec+water
>Testing acetonitrilRF . . . FAILED. Check files in d.acetonitrilRF
>Testing tip4p . . . FAILED. Check files in d.tip4p
>Testing sw . . . FAILED. Check files in d.sw
A number of these fail because the reference states are very old. Rather 
than updating the reference states with each release, which some defies 
the purpose of "honest" tests, I left them in. If you check the 
differences (checkedr.out) you will see that they are small, in most cases 
negligable because of the large inherent fluctuations in pressure. Sine 
the gmxcheck program checks the relative energy/pressure you get 
deviations when the values are close to zero. Most of the failures are 
harmless therefore.

Nevertheless it is very important to check this stuff. I don't know 
offhand whether the examples you mention should be OK, dec+water has 
failed consistently for a while. I'll have a look.

David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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