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

[Mark Abraham]

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!

Mark

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