[gmx-users] replica restart from checkpoints

Massimiliano Bonomi massimiliano.bonomi at gmail.com
Thu Feb 19 20:14:15 CET 2009

Dear Gromacs Users,

I'm experiencing some problems when restarting a replica exchange run  
from previous checkpoint files.
It often happens to me that the number of MD steps done in the  
previous run is not the
same for all the replica. If this is the case, the program stops.
This may happen since checkpoints are written with a stride expressed
in REAL time (every 15 minutes) and replica  on different processors  
may have run
for different number of steps in the same amount of time.

Is it possible to specify the checkpoint writing stride in number of  
steps instead of  real time?

Massimiliano Bonomi

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