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

Mark Abraham mark.j.abraham at gmail.com
Sat Sep 7 16:35:52 CEST 2019


Such errors do lead to a normal gmx mdrun aborting. So the question is more
what is in your script that might affect that?


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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