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

[Neha]

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.