The .cpt file stores information related to output frequency. The existing .cpt file designates output every X steps, while the new .tpr file specifies output every Y steps, and X != Y, so mdrun complains. I'm assuming mdrun aborts at that point? Have you tried with -noappend?
Hi, So this is really interesting because I have done the same thing earlier and it worked just fine. As in I was trying to do similar non-linear storage and it was working fine when eventually it stopped working. Mdrun aborts and tells me the input and state checkpoints are not identical. I wish that the error was more reproducible or happened consistently because that has not been my experience so far. The only reason I don't want to do -noappend is that I will end up with a bunch of multiple trajectory files and it would be a pain to sort through them. It seems like that might eventually be my only choice. -- View this message in context: http://gromacs.5086.x6.nabble.com/Is-non-linear-data-output-storage-possible-tp5008858p5009784.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
