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 -- 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