Hello
How about:
(Number of picoseconds your simulation ran for) / (Number of days it
took to run)
Steve :-)
Andrew Ring wrote:
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> Hello All,
>
> Could someone provide a simple equation for calculating ps/day from
> benchmark results. I am failing to understand the two explanations I
> have located.
>
> One post from 2005 (http://amber.ch.ic.ac.uk/archive/200508/0205.html)
> on the Amber mailing list contains the equation:
> ps per day = total_time * nstlim * dt / 86400
> This equation gives me numbers which are unreasonably low and vary
> directly with total process time (higher wall time results in higher
> ps/day).
>
> Unfortunately, I am missing something important to understanding the
> explanation at (http://amber.ch.ic.ac.uk/amber8.bench1.html):
> The value of ps per day = 86.4/(seconds per step), for a time step of
> 1 fs. Double this value if you plan to use 2 fs time steps.
>
> Thank you,
> Andrew Ring
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Received on Sun Feb 03 2008 - 06:07:20 PST
