Hi,
The behavior of the 't' (initial time) namelist variable was recently
fixed. Do you maybe have something like "t = 0" in one of your input
files?
-Dan
On Fri, Aug 26, 2016 at 2:10 AM, Hannes Loeffler
<Hannes.Loeffler.stfc.ac.uk> wrote:
> Hi,
>
> I have just noticed that there seems to have been a change in how the
> begin time is recorded in the mdout file of pmemd16. In the output
> files of a pmemd14 run I see that the begin time is initially taken from
> the restart file and then any restart based on this will increment the
> begin time with the run time of the previous run.
>
> Pmemd16 does record the first begin time as well but then resets the
> counter to zero e.g. if the begin time was initially 1000.0 ps and I
> have 500.0 ps runs the output of successive runs will be: 1000.0 ps,
> 500.0 ps, 1000.0 ps, 1500.0 ps etc.
>
> I have an analysis program that relies on that output to be able
> to properly reassemble the time series. How else would I know in what
> order a series of MD runs were run (and not have to impose a file name
> convention)?
>
>
> Many thanks,
> Hannes.
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Fri Aug 26 2016 - 03:30:02 PDT
