Re: Concerning Restarting Multiple Walkers MetaDynamics

From: Aron Broom (broomsday_at_gmail.com)
Date: Fri May 04 2012 - 15:54:28 CDT

sorry, just as a second follow-up question. If what I've said in the
previous message is true, is it also possible to restart a walker that has
crashed while the other walkers are still running, and they will again
start picking up the new hills?

Thanks,

~Aron

On Fri, May 4, 2012 at 4:52 PM, Aron Broom <broomsday_at_gmail.com> wrote:

> 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?
>
> Thanks,
>
> ~Aron
>
> --
> Aron Broom M.Sc
> PhD Student
> Department of Chemistry
> University of Waterloo
>
>

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

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