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

[rajat punia]

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*