it's possible, but without a large computer this is going to be very
difficult to generate the required data.
On Tue, Aug 23, 2011 at 3:59 PM, Dmitry Mukha <dvmukha.gmail.com> wrote:
> )) ok, I definitely have more CPUs than just one, but also I am also sure
> that their number is not enough. the system is quite large, so I want to
> have a lot of replicas covering high temperature values and the performance
> good enough to see the effect of a traveling across temperature. Some kind
> of exhaustive phase space search.
>
> Maybe, it would be rather difficult [to rewrite the code], but memory data
> can be saved, thus decreasing the time for restart (without dumping to
> disk). I guess there is a lot of tricks here possible.
>
> 2011/8/23 Carlos Simmerling <carlos.simmerling.gmail.com>
>
> > it usually takes programs some time before they become efficient. the
> > spatial decompositino and load balancing are not ideal at the start.
> > additionally, much work needs to be done to start running MD, such as
> > reading and writing to disk, setting up the arrays, and so on.
> > stopping the program each ps or less would be quite slow. are you in a
> > situation where you have no way to access more than 1 CPU?
> >
> >
>
> --
> Sincerely,
> Dmitry Mukha
> Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 23 2011 - 13:30:05 PDT
