Jones de Andrade
johannesrs at gmail.com
Fri Jun 12 00:29:53 CEST 2009
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,
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.
> 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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