[gmx-users] RE: Is non-linear data output/storage possible?

Mark Abraham mark.j.abraham at gmail.com
Fri Jul 12 10:24:47 CEST 2013

On Thu, Jul 11, 2013 at 11:41 PM, Neha <nshafique at 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!


> --
> 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 at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list