[gmx-users] Latest gmxtest in git

[Mark Abraham]

On 12/02/10 09:45, Jess Bromley wrote:
> Dear All,
>
> I have retrieved the latest version of the gmxtest regression tests
> from git and run them against a newly installed GROMACS 4.0.7
> installation.  Most of the tests pass, but there are a few problems
> --- I know from the wiki that some problems are expected, but as a
> sysadmin rather than a user am not competent to determine for myself
> which are "safe fails".  Can anybody tell me if any of the following
> fails from the git version of gmxtest indicate an incorrectly
> functioning gromacs-4.0.7 installation?
>
> Many Thanks!
>
> Test failures:
>
> Simple: all passed
>
> Complex: following failures... (all others passed)
>
> Testing field . . . FAILED. Check checkvir.out (264 errors) files in field
> Testing tip4p . . . FAILED. Check checkvir.out (95 errors) files in tip4p
> Testing water . . . FAILED. Check checkvir.out (145 errors),
> checkforce.out (1939 errors) files in water
>
> Kernel: all passed
>
> pdb2gmx: following failures... (all others passed)
>
> Index  Reference   This test       Error  Description
>    11    -34.5967    -42.0952   0.0977748  1aml.pdb with G53a6 using
> vsite=none and water=spc
>    12    -34.5967    -42.0952   0.0977748  1aml.pdb with G53a6 using
> vsite=none and water=spce

I haven't actually run 4.0.7 against git gmxtest, but I made the last 
commit to the latter, and it was routine for correctly-functioning 4.0.x 
versions to fail the tests you mention. I think your installation is fine.

Mark

> Further information:
> Run on a 64-bit x86 linux installation (Ubuntu kernel
> 2.6.31-19-generic) with glibc-2.10.1.
> A self-compiled vanilla gcc-3.4.6 was first installed and then used to
> compile (statically) both gromacs and the following dependencies:
> openmpi-1.4.1
> fftw-3.2.2
> gsl-1.13
> libxml2-2.6.30
> gromacs was built with single precision, mpi support and not linked to
> X libraries
>
> Log files can be supplied on request...