[gmx-users] Re: restarting jobs

Marc Vogt mvogt at es.chem.umass.edu
Mon Mar 22 20:10:01 CET 2004

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.


> 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
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list