[gmx-users] gmxtest

Mark Abraham 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.
> Mark
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