Thank you very much for the reply.
I raised this issue since I didn't observe this with pmemd.cuda of Amber16
even after 10 microsecond, e.g.,
NSTEP = 500000 TIME(PS) =10488220.000 TEMP(K) = 301.09 PRESS =
0.0
which is the output line at the end of 10,488 ns production run.
Song-Ho
2018年9月28日(金) 5:36 David Case <david.case.rutgers.edu>:
> On Thu, Sep 27, 2018, Song-Ho Chong wrote:
>
> > But, for some reason, right after 336 ns production run, I see
> >
> > NSTEP = 500000 TIME(PS) = 336219.999 TEMP(K) = 309.97 PRESS =
> 0.0
> >
> > instead of TIME(PS) = 336220.000 that I expected.
>
> The printed time is obtained by repeatedly adding dt to starting time, and
> what you observe is an expected feature of floating point roundoff. It's
> not
> clear why you didn't see this in earlier versions of Amber. Scripts that
> process such files will need to be made aware of what the output might look
> like.
>
> It's possible that doing something like multiplying the step number by dt,
> then adding it to the starting time, would yield more pleasing-looking
> results. Suggested code revisions are welcome.
>
> .....dac
>
>
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Received on Thu Sep 27 2018 - 21:00:02 PDT
