[gmx-users] gmxtest

[Justin A. Lemkul]

Jones de Andrade wrote:
> 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?
> 

http://bugzilla.gromacs.org/show_bug.cgi?id=313

Version 3.3 had the bug, related to Buckingham interactions.  The full 
explanation is in the bug report/resolution.

-Justin

> 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 
> <mailto: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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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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