add "-cpi state.cpt -append " into your mdrun command and submit it. This is useful: http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Alex On Dec 29, 2016 11:24 AM, "Zhang, Cheng" <c.zhang...@ucl.ac.uk> wrote: > Dear Gromacs, > I would like to extend my simulation. > > 200 ns was put in the "md.mdp" file, which was used to build "md_0_1.tpr". > > Then, I use "mdrun -deffnm md_0_1" to submit "md_0_1.tpr". > > Due to the limitation on our cluster, only 5 ns (for example) was > simulated when the job finishes. The "md_0_1.tpr" file is NOT changed, and > I got other new files but WITHOUT a cpt file (why?): > ) md_0_1.trr > ) md_0_1.xtc > ) md_0_1.edr > ) md_0_1.log > > So I want to continue the simulation from the end of 5 ns. How should I do > this? > > I am not quite sure if I understand correctly from http://www.gromacs.org/ > Documentation/How-tos/Extending_Simulations, and I also feel this link > does not address my problem, as the tpr file was not changed in my case. > > Thank you. > > Yours sincerely > Cheng > > -- > 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.