[gmx-users] Re: restarting jobs
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?
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