[gmx-users] RE: Is non-linear data output/storage possible?
nshafique at wesleyan.edu
Fri Jul 12 00:41:54 CEST 2013
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.
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.
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