[lammps-users] (no subject)

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1

Hi LAMMPS users,

Happy New Year!

Could any one tell me how I can get trajectory of a specifi temperure in parallel tempering? I have checked the mailing list. It is said that the dump file is written by the processor. (Jun 13, 2007:

The line in my input for dump is:

====================
variable t world 300.0 302.0 305.0 309.0 314.0 319.0 324.0 329.0
dump 1 all custom 1000 dump.$t.system tag mol type xu yu zu

So, although the filename could be “dump.300.system”, it could contain
configurations from other temperatures if that processor group had gotten
its configuration exchanged. Is this right?

yes, correct

)

Dongsheng

2

I'm not sure why you'd want this - it isn't a "trajectory" in
the normal sense. When the temperature swaps the
new system that has that T will be unrelated (in terms
of atom coords) to the previous system that had that T.

But if you want it, you'd have to post-process the set
of dump files and stitch together the trajectory you
want. If you use Pizza.py to read all the dump files,
it would be a pretty simple Python script to do the
stitching, and you could use the LAMMPS log file
that tells you which system has which temp at which
time, to guide the stitching.

Steve