[gmx-users] gromacs lincs warning: relative constraint deviation after lincs

[Mark Abraham]

It could. A script could contain anything :-) We can't tell unless you want
to e.g. share it on a pastebin service.

Mark

On Sat, 7 Sep 2019 at 18:09, rajat punia <rjtpunia at gmail.com> wrote:

> I am using the output (confout.gro) to analyze some results using the same
> script. I think non-existence of confout.gro is pausing the script.
> Can this be a possible reason?
>
> On Sat, 7 Sep 2019 at 20:06, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Such errors do lead to a normal gmx mdrun aborting. So the question is
> more
> > what is in your script that might affect that?
> >
> > Mark
> >
> > On Sat., 7 Sep. 2019, 07:39 rajat punia, <rjtpunia at gmail.com> wrote:
> >
> > > Hi, I am trying to run multiple (1000) md simulations using a shell
> > script.
> > > Some of the simulations (say simulation no. 56) shows error " lincs
> > > warning:  relative constraint deviation after lincs" and get paused
> > there.
> > > In that case, i have to manually abort that particular simulation
> (using
> > > Ctrl+C) and then subsequent simulation starts.
> > > What i want is, the simulation that shows this error get aborted
> > > automatically and further simulations continues. What changes can i do
> in
> > > the script file for this?
> > > Your suggestions would be highly appreciated.
> > > Thanks
> > > NOTE: I don't want to resolve this error. I just want the simulation
> > which
> > > shows this error get automatically aborted.
> > >
> > > --
> > > *Regards,*
> > > *Rajat Punia*
> > > *PhD Chemical Engineering*
> > > *IIT Delhi*
> > > *+91-9821210386*
> > > --
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>
> --
> *Regards,*
> *Rajat Punia*
> *PhD Chemical Engineering*
> *IIT Delhi*
> *+91-9821210386*
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
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>
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