[gmx-users] Latest gmxtest in git

Jess Bromley jess.bromley at googlemail.com
Thu Feb 11 23:45:17 CET 2010

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

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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