[gmx-users] Latest gmxtest in git
Mark.Abraham at anu.edu.au
Fri Feb 12 05:50:12 CET 2010
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.
> 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:
> gromacs was built with single precision, mpi support and not linked to
> X libraries
> Log files can be supplied on request...
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