Concerning Restarting Multiple Walkers MetaDynamics

From: Aron Broom (
Date: Fri May 04 2012 - 15:52:41 CDT

I've been running a few preliminary experiments with the multiple walkers
MetaDynamics, and I'm wondering about restarts. I've had some issues with
a few nodes crashing, and have had to restart some of the walkers. What
I've noticed is that the pmfs for different walkers at the same timestep
don't match once there has been some kind of crash, which I guess makes
sense, as there is no inefficiency of synchronizing them, so they are all
semi-independent (or maybe I'm confused on that).

Anyway, my question then is, if all my walkers have stopped (having
finished whatever short chunk of time they get run for, or all having
crashed, or some combination of the two), and I want to continue with the
next chunk of simulation, should I take the *.colvars.state file from the
most progressed walker (the one with the most hills) and replace all the
other walkers with that, so that they now start at the most advanced stage?



Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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