Hi again, Sorry for the repetition in email.
When I ran the mdrun command, I got an error of "Attempting to read a checkpoint file of version 13 with code of version 12" Can anyone please help me with this error too? On Mon, Dec 24, 2012 at 4:35 PM, Ankita naithani <ankitanaith...@gmail.com> wrote: > Hi, > > I am running a protein simulation for 70 ns. I had a MPI run but due > to my time constraints on the server, it stopped after 28ns. Now, I > want to continue the simulation from the same point up until I use up > my server time. > > I just wanted to confirm that there are two checkpoint files written, > md.cpt and md_prev.cpt. It would be really helpful if anyone could > advice as to which file would be better to choose to continue the > simulation? > > Also, I wanted a confirmation that if I use: > > mdrun -s topol.tpr -cpi md.cpt -append > > Do I also need to add -deffnm md? > > and if I run mdrun, would it then continue from say 28ns and up until > the time specified in the .mdp file? The reason I wanted to confirm > this is that before submitting it to the server, I ran it in my local > machine and when I see the log file, it shows step 0 and Time 0.0000, > does that mean it is starting the simulation from scratch because I > had expected it to show me step from wherever it exited last and > continue from there on. > > Would really appreciate if anyone could guide me further. > > -- > Ankita Naithani -- Ankita Naithani -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
