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, <rjtpu...@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* > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
