[lammps-users] tool to convert restart file to AtomEye extended .cfg file

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1

[email protected]...:~/fresh/lammps-23May07/lmpr2cfg$ ./lmpr2cfg
Usage:
   lmpr2cfg restart-file cfg-file [symbol1 ...] [with optional-data]

symbol1 is the symbol for atom type 1 in LAMMPS, etc.
If you do not specify any symbols, they will be guessed using mass values.

optional-data can contain: v Ekin

Examples:
   lmpr2cfg foo.lmpr foo.cfg C Si
   lmpr2cfg foo.lmpr foo.cfg with v

It would be cool if it was also possible to add Epot per atom to the
.cfg file, but ATM I can't calculate potential energy per atom using
my potential, so maybe I'll add it later.

Marcin

2

Aidan Thompson wrote a Pizza.py tool "cfg" that creates AtomEye
input files from LAMMPS dump files. I think he might have
a version that appends extra columns of dump info. You can send
him an email ... athomps at sandia.gov

Steve

3

Thanks.
Actually now I can't calculate Epot per atom, but when I manage to do
it, I'll ask Aiden about his tool.

Marcin