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

janne.hirvi at joensuu.fi janne.hirvi at joensuu.fi
Thu Apr 3 14:05:39 CEST 2008

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?

Thanks for your help,


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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