[gmx-users] Re: restarting jobs

[David]

On Mon, 2004-03-22 at 20:08, Marc Vogt wrote:
> After some testing it seems that maybe there are some bugs in 3.2.0.
> A reinstall of 3.1.4 alleviates the restart problem and also
> fixes a problem with energy minimization.  In 3.2.0, the energy minimization
> doesn't converge properly.  With the same input files, it works
> properly in 3.1.4.  I checked this for installations from both rpm
> files and from source.  This is all on a Xeon CPU running linux.
> 

Th editconf bug is fixed in 3.2.1

If there are further bugs or problems in 3.2.1, please report them to
the list.

> Marc
> 
> > 
> > Hi, Martina and Marc,
> > 
> >     We do use nfs to mount each individual node. Maybe this is a reason?
> > 
> >     In addition, I should say, that I use gromacs3.1.4 to genenrate .top and .gro files because gromacs3.2.0 has a bug on editconf. then I use gmx3.2 to miminize, heat, equilibrate and run unrestrainted MD. So, I do not doubt the version problem before. Maybe the force field in gmx3.1.4 is different from 3.2, so it has the restart problem.
> > 
> >     Does gmx3.2.1 fix editconf bug?
> > 
> > Linda
> > 
> > 
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> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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