[gmx-users] gmxtest

[Jones de Andrade]

Hi all.

Sorry for waking up this subject again. But it rise a question for me:

Is gmx 4 or gmx 3.3 that has a bug so?

And, what is the bug concerned exactly? Buckingham interaction, 1-4
interactions, or buckingham 1-4 interactions?

Thanks a lot in advance,

Sincerally yours,

Jones

On Wed, May 27, 2009 at 1:03 AM, 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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