Mark.Abraham at anu.edu.au
Wed May 27 06:03:30 CEST 2009
Mark Abraham wrote:
> Simba Xiao wrote:
>> Dear all,
>> Does your GMX 4 past the gmxtest package in the gmx wiki ?
>> My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex
>> and some kernel issues failed.
> That's normal at the moment, unfortunately. Future releases of gmxtest
> will probably fix the non-kernel issues, and GROMACS > 4.0.5 will fix
> the kernel issues.
Sorry, I mis-remembered something. The kernel issues were caused by a
hard-to-provoke bug in 3.3.x which provided the reference trajectories.
GROMACS 4.0.x are fine, but the test fails because of the flawed
reference values. See bugzilla 313 for details.
>> I use standard packages and everything looks find. The simulation
>> result are good and identical to gromacs 3.3.3.
>> But, still it annoys me with the test result.
>> Can somebody tell how much the test matters and can somebody tell
>> something more than the wiki tells (It dose not explain much).
> Well, it does explain things, but not such that a new GROMACS user can
> get a useful result from existing versions of gmxtest. I'll upgrade the
> wiki documentation if/when a gmxtest re-release happens.
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