[gmx-users] Re: restarting jobs

[Marc Vogt]

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.

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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