[gmx-users] Re: restarting jobs
spoel at xray.bmc.uu.se
Mon Mar 22 20:48:01 CET 2004
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
> > 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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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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