On Thu, Jul 11, 2013 at 11:41 PM, Neha <nshafi...@wesleyan.edu> wrote: > > > 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.
So far we haven't even seen your error message, so it is hard to help. Please find a reproducible case and show your command lines and the error output. > 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. Using trjcat is not a big deal! Mark > > > > > > -- > 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 -- 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
