[gmx-users] RE: Is non-linear data output/storage possible?
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
> file designates output every X steps, while the new .tpr file specifies
> every Y steps, and X != Y, so mdrun complains. I'm assuming mdrun aborts at
> that point? Have you tried with -noappend?
> 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
> 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!
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