With explicit solvent simulations I am still producing checkpoints as
normal, maybe it has something to do with the implicit solvent settings?
Cheers
Tom
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.
-Justin
--
Dr Thomas Piggot
University of Southampton, UK.
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