[gmx-developers] restarting from checkpoint--option to append to output files?

Peter Kasson kasson at stanford.edu
Tue Apr 22 18:20:04 CEST 2008

It's great to have a checkpoint/resume feature in mdrun; one thing I  
notice is that the current code essentially treats a resume from  
checkpoint as a new run with an exact restart.  It would be nice to  
have an option to append to existing files so that one gets a single  
continuous trr, xtc, etc.  How complicated would this be?

(One could imagine a relatively naive version that takes a -append  
flag and starts appending to output files if they exist when resuming  
from a checkpoint or a fancier version that stores hashes in the  
checkpoint file, verifies the hashes, and then appends only if the  
files check out as corresponding to the checkpoint).

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