[gmx-users] Checkpoint files not being written
t.piggot at soton.ac.uk
Fri Sep 10 18:00:24 CEST 2010
With explicit solvent simulations I am still producing checkpoints as
normal, maybe it has something to do with the implicit solvent settings?
On 10/09/10 16:08, Justin A. Lemkul wrote:
> Hi All,
> I don't know if this is a new (intended) feature or a bug, so I figured I'd ask
> :) I'm running version 4.5.1 to do some implicit solvent simulations. What
> I've noticed is that, no matter how long the simulation runs, I only ever get a
> checkpoint file at the end of the simulation, and thus the checkpoint interval
> (which I have left at the default value of 15) is ignored. All the simulations
> I've done are sufficiently long (at least one hour) such that they should have
> produced checkpoint files according to this interval.
> Could this issue be related to the introduction of the -cpnum flag, which is set
> to "no" by default? I've poked around a bit in the mdrun code, but I easily
> lose my place trying to trace what's going on. I've tried specifically adding
> -cpnum to my mdrun command line, but still I am not receiving any intermediate
> checkpoint files at the requested -cpt interval.
Dr Thomas Piggot
University of Southampton, UK.
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