http://dx.doi.org/10.1021/ct300688p is probably very useful here.
Mark
On Thu, May 23, 2013 at 4:29 AM, Trayder Thomas
wrote:
> Thanks Mark,
> That really helped to clarify how everything is interacting around the
> verlet scheme.
> What statistics do you recommend examining between nstpcouple
Thanks Mark,
That really helped to clarify how everything is interacting around the
verlet scheme.
What statistics do you recommend examining between nstpcouple settings?
Pressure/box size variation is the obvious one but I was curious whether
you had something else in mind.
-Trayder
On Thu, May
On Wed, May 22, 2013 at 6:32 AM, Trayder wrote:
> Hi all,
> I've been running 5fs timestep simulations successfully without gpus
> (united-atom, HEAVYH). When continuing the same simulations on a gpu
> cluster
> utilising the verlet cutoff-scheme they crash within 20 steps. Reducing the
> timeste
Hi all,
I've been running 5fs timestep simulations successfully without gpus
(united-atom, HEAVYH). When continuing the same simulations on a gpu cluster
utilising the verlet cutoff-scheme they crash within 20 steps. Reducing the
timestep to 2fs runs smoothly, however I noticed the message:
Maki
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