[gmx-users] Test-set problem with Gromacs 3.3.3

[David van der Spoel]

janne.hirvi at joensuu.fi wrote:
> Dear gmx-users,
> 
> I just updated my operating system to Centos 5.1 and Gromacs to version 
> 3.3.3 and faced some problems with test-set (gmxtest-3.3.2.tgz). I can 
> pass all the double precision tests (./gmxtest.pl -double all), but 
> number of single precision tests are failed (./gmxtest.pl all). I looked 
> at the files for these tests, and noticed that the corresponding tests 
> include Coulombic and LJ 1-4 interactions, for which the calculated 
> energies are all zero, whereas the reference energies are non-zero with 
> values even 1000-2000 kJ/mol. Does anyone know reason for such differences?

This actually points to possible compilation problems, and hence shows 
the value of the test set. Please check every step in the compilation 
process, and also which executable you are running (which mdrun) and 
which libraries (ldd `which mdrun`).


> 
> Thanks for your help,
> 
> Janne
> 
> ------------------------------------------------------------------------------ 
> 
> Janne Hirvi, MSc(Physical Chemistry), Researcher
> University of Joensuu, Department of Chemistry, P.O.Box 111 80101 
> Joensuu, FI
> Tel: +358 13 2514544 & +358 50 3474223
> E-mail: janne.hirvi at joensuu.fi & hirvi at cc.joensuu.fi
> ------------------------------------------------------------------------------ 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
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