You can specify a negative value for the restart interval (e.g. "ntwr=-100)
and it will save a new restart file every 100 steps that has a unique name,
so that you're not stuck with just one restart file to rely on. But you'll
of course build up a lot of restart files that way, so not exactly the 2
restart file solution you were looking for (maybe you already knew of the
negative thing).
~Aron
On Wed, Jan 23, 2013 at 5:17 PM, Thomas Evangelidis <tevang3.gmail.com>wrote:
> Dear AMBER users,
>
> Is it possible to save 2 restart (.rst) files instead of one every ntwr
> steps, namely the current one (e.g. trajectory.rst) and the previous one
> (e.g. trajectory.old.rst). For some reason the queueing system on the
> supercomputer I am using cannot resume the simulation from the previous one
> if the previous has finished in less that 24 hours. For instance AMBER runs
> 6 ns/day for my system so in the configuration file I put "nstlim=5000000,
> dt=0.002". This raises the problem that the queueing system may kill the
> job while AMBER writes the restart file, hence the next job cannot start.
> That results to a loss of 24 GPU hours.
>
>
> Thomas
>
>
> --
>
> ======================================================================
>
> Thomas Evangelidis
>
> PhD student
> University of Athens
> Faculty of Pharmacy
> Department of Pharmaceutical Chemistry
> Panepistimioupoli-Zografou
> 157 71 Athens
> GREECE
>
> email: tevang.pharm.uoa.gr
>
> tevang3.gmail.com
>
>
> website: https://sites.google.com/site/thomasevangelidishomepage/
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Wed Jan 23 2013 - 15:00:02 PST
