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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Received on Fri Aug 26 2016 - 01:30:02 PDT
