[gmx-users] gmxtest

[Simba Xiao]

Hi Mark,

Thanks!
S.


On Wed, May 27, 2009 at 12:03 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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.
>
> Mark
>
>
>  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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-- 
Sen

PICB, Shanghai, 200031
CHINA
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