regarding prd

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1

sir,
i tried running the prd module available in lammps. although the run has been successful for quite some time now, and, i am able to visualise the dump files, i am facing some doubts regarding understanding the data that is being dumped in the log.lammps files. following are my doubts-
1) how to relate the clock time (as shown in log.lammps main file) and run time?
2) in the log.lammps main file, the number of records are consistent with the number of partitions chosen. does this mean that the energy value (that i chose to output using thermo command) in each of the log.lammps.* files, outputs for that specific time when basin transition had occurred i.e. is it consistent with the clock time provided in the log.lammps main file?

it would be very much helpful if these data becomes clear to me.

thanks in advance
Subham Mridha

2

There is a section of the prd doc page that describes the output in detail.

I think it is simplest to think of all the output (master log file, replica log files)
as being the same as if you were doing a normal series of LAMMPS runs,
each for some # of timesteps. I.e. all the timestep flags on log output are for # of timesteps.

The “clock” value is a derived value that is a function of timesteps and replica count.
LAMMPS does the math for that
described on the prd doc page. It is simply printed as one column

of output in the master log file, but nowhere else.

Steve