On Fri, 26 Aug 2016 04:17:33 -0600
Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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?
No.
> -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.
> >
> > _______________________________________________
> > 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 Fri Aug 26 2016 - 05:30:03 PDT
