Thank you. I am using mpirun -np 8 mdrun_mpi -deffnm md -s -o -c -g -e -x -cpi md_prev.cpt
but I dont get any output and the issued command terminates in the terminal. Do I have to remove the -o -c -g -e -x flags from the command line? Appreciate your help, On 13 August 2012 15:28, Matthias Ernst <matthias.ern...@student.kit.edu> wrote: > Long story short: backup everything (since it's a backup, and hopefully you > won't need it), then use the [whatever].cpt file. You don't want to do work > twice, do you? If you use the [whatever]_prev.cpi file, you will calculate > some frames *again* that are already there. > If you use an up-to-date version of Gromacs (4.5.5 is the most recent one), > then the files will be continued and not overwritten. This is stated on the > page you already found (hint: "remaining output will be appended to the > existing files (energy, trajectory, log, etc).") > > Good luck, > Matthias > > Am 13.08.2012 21:07, schrieb Juliette N.: > >> Hello all, >> >> I am going to restart my crashed simulations, but I am not sure which >> of *_prev.cpt or *.cpt to use as they contain different written >> frames. >> >> *_prev.cpt >>>> Last frame -1 time 7462.900 >> >> *.cpt >>>> Last frame -1 time 7468.965 >> >> Also on the gmx site it is stated that : >> >> Before doing anything, back up your files! Then use >> >> mdrun -s topol.tpr -cpi state.cpt >> >> >> What files do I need to back up? the edr. trr .. files that were >> written before crash? Is the new run going to overwrite the old files? >> >> >> Thanks, > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Only plain text messages are allowed! > * 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 -- Thanks, J. N. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
