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

Neha nshafique at wesleyan.edu
Mon Jul 15 17:48:17 CEST 2013

Justin Lemkul 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?

The information on the extending simulations page does not seem to agree
with what you just said above. It says :
If you wish/need to change .mdp file options, then either

grompp -f new.mdp -c old.tpr -o new.tpr -t old.cpt
mdrun -s new.tpr

grompp -f new.mdp -c old.tpr -o new.tpr
mdrun -s new.tpr -cpi old.cpt
should work.

I am simply changing the mdp file options so the difference in output
frequency shouldn't actually cause mdrun to abort.

Justin Lemkul wrote
> The analysis tools will complain, anyway.  Whenever a program encounters a 
> non-uniform frame interval, it aborts, IIRC.

I am not planning on using most of the Gromacs analysis tools either way, so
hopefully this won't be too much of a problem.

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